1XCG

Crystal Structure of Human RhoA in complex with DH/PH fragment of PDZRHOGEF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	298	PEG, Hepes, pH 7.2, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.4	64

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 89.236	�� = 90
b = 118.782	�� = 114.34
c = 90.13	�� = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 4		2004-04-18	M	MAD
2	1	x-ray		M	SINGLE WAVELENGTH
3	1
4	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X9B	0.9790	NSLS	X9B
2	SYNCHROTRON	NSLS BEAMLINE X9B	0.97919	NSLS	X9B
3	SYNCHROTRON	NSLS BEAMLINE X9B	0.97178	NSLS	X9B
4	SYNCHROTRON	APS BEAMLINE 19-ID	1.00	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1,2	2.5	25	96.83			57314	57314

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.5	25	57314	57314	2899	96.83	0.235	0.235	0.224	0.281	Random	37.948

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.67		-1.12	-4.59		3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.67
r_scangle_it	2.682
r_scbond_it	1.583
r_angle_refined_deg	1.268
r_mcangle_it	0.97
r_mcbond_it	0.492
r_symmetry_vdw_refined	0.232
r_nbd_refined	0.214
r_symmetry_hbond_refined	0.201
r_xyhbond_nbd_refined	0.161

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.67
r_scangle_it	2.682
r_scbond_it	1.583
r_angle_refined_deg	1.268
r_mcangle_it	0.97
r_mcbond_it	0.492
r_symmetry_vdw_refined	0.232
r_nbd_refined	0.214
r_symmetry_hbond_refined	0.201
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.062
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8659
Nucleic Acid Atoms
Solvent Atoms	91
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
SCALEPACK	data scaling
SHELXD	phasing
REFMAC	refinement
HKL-2000	data reduction

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.