2L3G

Solution NMR Structure of CH domain of Rho guanine nucleotide exchange factor 7 from Homo sapiens, Northeast Structural Genomics Consortium Target HR4495E

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
2	2D 1H-13C HSQC	0.85 mM [U-5% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
3	3D HNCO	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
4	3D CBCA(CO)NH	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
5	3D HNCACB	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
6	3D 1H-13C arom NOESY	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298
7	3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY	0.87 mM [U-100% 13C; U-100% 15N] HR4495E	95% H2O/5% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	data analysis,refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
8	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
9	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
10	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
11	data analysis	XEASY		Bartels et al.
12	peak picking	XEASY		Bartels et al.
13	chemical shift assignment	XEASY		Bartels et al.
14	collection	TopSpin		Bruker Biospin
15	collection	VnmrJ		Varian
16	geometry optimization	TALOS+		Shen, Cornilescu, Delaglio and Bax

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.