1A24 | pdb_00001a24

SOLUTION NMR STRUCTURE OF REDUCED DSBA FROM ESCHERICHIA COLI, FAMILY OF 20 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-NOESY-HSQC	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
2	13C-NOESY-HSQC	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
3	15N-HSQC	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
4	13C-HSQC	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
5	HNCA	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
6	HNCO	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
7	CBCA(CO)NH	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
8	HN(CA)CO	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
9	HNHA	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
10	HBHA(CBCACO)NH	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
11	NOESY	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
12	TOCSY	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300
13	HCCH-TOCSY	20 MM SODIUM PHOSPHATE IN H2O		20mM	3.7	1013 HPA	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX600	600
2	Bruker	DRX600	750
3	Bruker	DMX750	750

NMR Refinement
Method	Details	Software
simulated annealing	REPEATED SIMULATED ANNEALING WITH 2000 HIGH TEMPERATURE STEPS AT 1000K AND 4000 COOLING STEPS	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED WITH TRIPLE-RESONANCE NMR SPECTROSCOPY AND MULTIDIMENSIONAL NMR EXPERIMENTS ON 13C/15N LABELED DSBA

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER
2	structure solution	CCNMR

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.