2MCQ

NMR structure of a BolA-like hypothetical protein RP812 from Rickettsia prowazekii, Seattle structural genomics center for infectious disease (SSGCID)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
2	2D 1H-13C HSQC	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
3	3D CBCA(CO)NH	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
4	3D HNCACB	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
5	3D HNCO	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
6	3D HBHA(CO)NH	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
7	3D 1H-15N NOESY	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
8	3D 1H-13C NOESY	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
9	3D HNHA	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298
10	3D HCCH-TOCSY	1.5 mM [U-98% 13C; U-98% 15N] BolA-like hypothetical protein RP812	90% H2O/10% D2O	100	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	2.1	Bruker Biospin
2	processing	TopSpin	2.1	Bruker Biospin
3	chemical shift assignment	ccpnmr	2.3	CCPN
4	peak picking	ccpnmr	2.3	CCPN
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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 R01GM133198.