Question from NMRWiki Q&A forum NMR Vs X ray crystal data not matching each other

		BioNMR > NMR community > News from other NMR forums
[Question from NMRWiki Q&A forum] NMR Vs X ray crystal data not matching each other

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

07-16-2013, 08:12 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,175

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

NMR Vs X ray crystal data not matching each other

NMR Vs X ray crystal data not matching each other

I had a very weird situation where my compound shows double bond between carbons in NMR but shows it as single bond in x ray data. Also my Mass spectrum agrees with NMR data and shows it as double bond. If these are single bond, i should see two more hydrogen weight added to mass but i do not see it in mass spec. Somebody please help if there could be an error in x ray software to identify a double bond in complex structure like morphine ?

Thanks much.

Check if somebody has answered this question on NMRWiki QA forum

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
H-NMR Example (cont) Matching The Molecule To The Spectroscopy Graph H-NMR Example (cont) Matching The Molecule To The Spectroscopy Graph http://i.ytimg.com/vi/sKApzcRZAuI/default.jpg H-NMR Example (cont) Matching The Molecule To The Spectroscopy Graph Download My ebook: "10 Secrets To Acing Organic Chemistry" forms.aweber.com leah4sci.com presents: Part 2 of How to match a molecule to an NMR graph by predicting what the graph will look like based on hydrogen type analysis followed by comparing to the given spectroscopy graph For information on 1-1 online tutoring visit my website here: leah4sci.com See additional videos on my website here:...	nmrlearner	NMR educational videos	0	02-26-2013 06:12 AM
H-NMR Example Matching The Molecule To The Graph H-NMR Example Matching The Molecule To The Graph http://i.ytimg.com/vi/8o2K-kVNAJs/default.jpg H-NMR Example Matching The Molecule To The Graph Download My ebook: "10 Secrets To Acing Organic Chemistry" forms.aweber.com leah4sci.com presents: How to match a molecule to an NMR graph by predicting what the graph will look like based on hydrogen type analysis followed by comparing to the given spectroscopy graph For information on 1-1 online tutoring visit my website here: leah4sci.com See additional videos on my website here: leah4sci.com From:Leah4SciTutorials Views:216...	nmrlearner	NMR educational videos	0	02-24-2013 03:40 AM
[Question from NMRWiki Q&A forum] Tuning and matching problem on atma command Tuning and matching problem on atma command hello nmr wikier I am using Z-gradiant BBI probe on bruker AV-500 since last weak I am facing tuning and matching problem both by atma command and manually atmm command.ON atma command it is abroted in all standard sample and on atmm the coarse button did not arive only fine button active on proton channel while carbon channel work fine and befor reaching in mid of the curve the button reaches at end and curve goes away from center.I have tried by enlarging wbsw by 2o 40 60 but it is not working.I have also tried all command which are in BASH...	nmrlearner	News from other NMR forums	0	10-05-2011 08:57 PM
Systematic comparison of crystal and NMR protein structures deposited in the protein data bank. Systematic comparison of crystal and NMR protein structures deposited in the protein data bank. Systematic comparison of crystal and NMR protein structures deposited in the protein data bank. Open Biochem J. 2010;4:83-95 Authors: Sikic K, Tomic S, Carugo O Nearly all the macromolecular three-dimensional structures deposited in Protein Data Bank were determined by either crystallographic (X-ray) or Nuclear Magnetic Resonance (NMR) spectroscopic methods. This paper reports a systematic comparison of the crystallographic and NMR results deposited in...	nmrlearner	Journal club	0	02-05-2011 05:28 PM
[NMRwiki tweet] nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file nmrwiki: How to solve VNMRJ "No data in data file" problem? #nmr @Agilenthttp://qa.nmrwiki.org/question/220/vnmrj-no-data-in-data-file Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	01-18-2011 02:44 AM
[NMR paper] Crystal structure and NMR studies of the apo SH2 domains of ZAP-70: two bikes rather Crystal structure and NMR studies of the apo SH2 domains of ZAP-70: two bikes rather than a tandem. Related Articles Crystal structure and NMR studies of the apo SH2 domains of ZAP-70: two bikes rather than a tandem. Biochemistry. 2002 Dec 3;41(48):14176-84 Authors: Folmer RH, Geschwindner S, Xue Y The protein kinase ZAP-70 is involved in T-cell activation, and interacts with tyrosine-phosphorylated peptide sequences known as immunoreceptor tyrosine activation motifs (ITAMs), which are present in three of the subunits of the T-cell receptor....	nmrlearner	Journal club	0	11-24-2010 08:58 PM
[NMRwiki tweet] nmrwiki: Software to calculate theoretical second moment from crystal structure data? nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/ nmrwiki: Software to calculate theoretical second moment from crystal structure data?http://qa.nmrwiki.org/question/180/ Source: NMRWiki tweets	nmrlearner	Twitter NMR	0	09-29-2010 10:24 AM
[Question from NMRWiki Q&A forum] Free program to calculate the theoretical second moment from crystal structure data? Free program to calculate the theoretical second moment from crystal structure data? Does anyone know of a free, available program I can use to calculate the theoretical second moment from crystal structure data? I was only able to find one online, written in a mix of FORTRAN 77/90. The current limitations of the program can't accommodate my system (big unit cell and lots of atoms), and FORTRAN coding really isn't my fortay. Ideally, the program would be able to simulate second moment(s) by defining specific rotational axes, and modeling different rotational rates and hopping angles...	nmrlearner	News from other NMR forums	0	09-29-2010 10:24 AM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off