Mass: 8722.121 Da / Num. of mol.: 1 / Fragment: N-TERMINAL Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Cell line: BL21 / Plasmid: BL21 / Production host: Escherichia coli (E. coli) / Strain (production host): X90 (DE3) AND BL21 (DE3) ARG / Variant (production host): T7 / References: UniProt: P0A6D0
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
2QF-COSY
1
2
1
3QF-COSY
1
3
1
E-COSY
1
4
1
CLEAN TOCSY
1
5
1
NOESY
1
6
1
HNHB
1
7
1
13C-HMBC
1
8
1
TOCSY-15N-HSQC
1
9
1
NOESY-15N-HSQC
1
10
1
3D HNCO
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Sample preparation
Sample conditions
pH: 5.8 / Temperature: 301 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type: Bruker DMX600 / Manufacturer: Bruker / Model: DMX600 / Field strength: 600 MHz
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Processing
Software
Name
Classification
X-PLOR
modelbuilding
X-PLOR
refinement
X-PLOR
phasing
NMR software
Name
Version
Developer
Classification
X-PLOR (MODIFIED)
(MODIFIED)
BRUNGER (MODIFICATIONS: NILGES)
refinement
X-PLOR
structuresolution
Refinement
Method: simulated annealing / Software ordinal: 1 Details: STRUCTURES WERE CALCULATED WITH A MODIFIED VERSION OF X-PLOR WITH A SIMULATED ANNEALING PROTOCOL. AN AUTOMATED PROCEDURE (ARIA) WAS USED TO AUTOMATICALLY CALIBRATE, SELECT AND ASSIGN PEAK ...Details: STRUCTURES WERE CALCULATED WITH A MODIFIED VERSION OF X-PLOR WITH A SIMULATED ANNEALING PROTOCOL. AN AUTOMATED PROCEDURE (ARIA) WAS USED TO AUTOMATICALLY CALIBRATE, SELECT AND ASSIGN PEAK LISTS FROM HOMONUCLEAR H2O AND D2O AND N15-EDITED 3D NOESY SPECTRA. 20 STRUCTURES WERE ITERATIVELY REFINED, AND THE NOE DATA RE-ASSIGNED ON THE BASIS OF THE 7 LOWEST ENERGY STRUCTURES IN EACH ITERATION. THE AUTOMATICALLY GENERATED ASSIGNMENTS WERE CHECKED MANUALLY AND CORRECTED IF NECESSARY. THE FINAL LIST OF RESTRAINTS CONTAINED 2008 UNAMBIGUOUS RESTRAINTS AND 280 AMBIGUOUS RESTRAINTS WITH MAXIMALLY 5 ASSIGNMENT POSSIBILITIES. WITH THE FINAL RESTRAINT LIST, A TOTAL OF 75 STRUCTURES WERE CALCULATED. THE 23 STRUCTURES WITH THE LOWEST TOTAL ENERGY WERE REFINED IN AN EXPLICIT SHELL OF WATER. THE STRUCTURAL STATISTICS GIVEN BELOW ARE FOR THE STRUCTURES AFTER THE REFINEMENT IN WATER. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL REFERENCE ABOVE. THE 23 DEPOSITED STRUCTURES ARE IN ORDER OF RISING RESTRAINT ENERGY AFTER WATER REFINEMENT. NOES TO ALL PROCHIRAL GROUPS WERE TREATED WITH A FLOATING CHIRALITY APPROACH THAT ALLOWS EXPLICIT SWAPPING OF PROTONS AND METHYL GROUPS; THE ATOM NAMES IN THE COORDINATE ENTRY HAVE BEEN RENAMED TO BE CONSISTENT WITH STANDARD IUB/IUPAC CONVENTION.
NMR ensemble
Conformer selection criteria: LOWEST ENERGY / Conformers calculated total number: 75 / Conformers submitted total number: 23
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