6MZA | pdb_00006mza

Solution NMR structure of a putative thioredoxin (trxA) in the reduced state from Rickettsia prowazekii, the etiological agent responsible for typhus. Seattle Structural Genomics Center for Infectious Disease target RiprA.00029.a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
2	3D HNCACB	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
3	3D HNCA	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
4	3D C(CO)NH	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
5	3D HNCO	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
6	3D HNCACO	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
9	3D 1H-15N NOESY	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
8	3D 1H-13C NOESY aromatic	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
7	3D 1H-13C NOESY aliphatic	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
10	DEUTERIUM EXCHANGE	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.5 mM [U-99% 15N] R29	100% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
11	2D 1H-13C HSQC	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.8 mM [U-99% 13C; U-99% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750
12	2D 1H-13C HSQC	100 mM sodium chloride, 20 mM TRIS, 1 mM DTT, 0.5 mM [U-10% 13C; U-100% 15N] R29	93% H2O/7% D2O	0.12 M	7	1 atm	293	Bruker AVANCE II 750

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE II	750

NMR Refinement
Method	Details	Software
torsion angle dynamics	STRUCTURE DETERMINATION WAS PERFORMED ITERATIVELY USING CYANA (AUTOMATED NOESY ASSIGNMENTS). A TOTAL OF 20 STRUCTURES OUT OF 100 WITH LOWEST TARGET FUNCTION FROM THE FINAL CYANA CALCULATION WERE TAKEN AND REFINED BY RESTRAINED MOLECULAR DYNAMICS/ENERGY MINIMIZATION IN EXPLICIT WATER (CNS) AFTER ADDING 0% TO THE UPPER BOUNDARY LIMIT OF THE DISTANCE RESTRAINTS AND THE VDW	CYANA
simulated annealing	refinement in explicit water. Oberserved clashes due to this refinement process.	CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger A. T. et.al.
6	data analysis	TALOS	+	Cornilescu, Delaglio and Bax
2	structure calculation	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	data analysis	Sparky	3.13	Goddard
5	data analysis	PSVS	1.5	Bhattacharya and Montelione
4	peak picking	Sparky	3.13	Goddard

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.