Experiment: 3MW3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	22% PEG3350, 0.35M calcium chloride, 1mM GSH/GSSG, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.58

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 51.657	α = 90
b = 102.087	β = 90
c = 78.512	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	Si (111) crystal monochromator with vertical focusing mirror	2009-03-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A	0.9795	NSLS	X4A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (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	2.35	50	96.7	0.088	0.088	28.8	5.8	9191	8885	1	1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ID 3BOP	2.33	19.25	8553	433	98.28	0.194	0.19395	0.19083	0.25248	RANDOM	34.77

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]
-0.15			-0.39		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.065
r_dihedral_angle_4_deg	19.017
r_dihedral_angle_3_deg	16.047
r_dihedral_angle_1_deg	7.364
r_scangle_it	3.081
r_scbond_it	1.949
r_angle_refined_deg	1.555
r_mcangle_it	1.327
r_mcbond_it	0.737
r_nbtor_refined	0.307

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.065
r_dihedral_angle_4_deg	19.017
r_dihedral_angle_3_deg	16.047
r_dihedral_angle_1_deg	7.364
r_scangle_it	3.081
r_scbond_it	1.949
r_angle_refined_deg	1.555
r_mcangle_it	1.327
r_mcbond_it	0.737
r_nbtor_refined	0.307
r_symmetry_hbond_refined	0.296
r_nbd_refined	0.223
r_symmetry_vdw_refined	0.22
r_xyhbond_nbd_refined	0.191
r_chiral_restr	0.101
r_metal_ion_refined	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1474
Nucleic Acid Atoms
Solvent Atoms	135
Heterogen Atoms	41

Software

Software
Software Name	Purpose
MAR345	data collection
PHASER	phasing
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling

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.