Experiment: 2G4V

X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.78	α = 90
b = 67.78	β = 90
c = 101.88	γ = 90

Symmetry
Space Group	P 43 21 2

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	MARRESEARCH		2005-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12	2.00	EMBL/DESY, HAMBURG	X12

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	2.14	30					13684

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	2.14	30	13399	285	99.96	0.16398	0.1631	0.20322	RANDOM	6.808

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]
-0.51			-0.51		1.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.208
r_dihedral_angle_4_deg	22.245
r_dihedral_angle_3_deg	14.746
r_dihedral_angle_1_deg	6.946
r_scangle_it	6.065
r_scbond_it	4.399
r_angle_refined_deg	1.795
r_mcangle_it	1.688
r_mcbond_it	1.034
r_metal_ion_refined	0.348

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.208
r_dihedral_angle_4_deg	22.245
r_dihedral_angle_3_deg	14.746
r_dihedral_angle_1_deg	6.946
r_scangle_it	6.065
r_scbond_it	4.399
r_angle_refined_deg	1.795
r_mcangle_it	1.688
r_mcbond_it	1.034
r_metal_ion_refined	0.348
r_nbtor_refined	0.301
r_xyhbond_nbd_refined	0.287
r_nbd_refined	0.219
r_symmetry_vdw_refined	0.218
r_symmetry_hbond_refined	0.136
r_chiral_restr	0.13
r_bond_refined_d	0.026
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2031
Nucleic Acid Atoms
Solvent Atoms	130
Heterogen Atoms	5

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
CCP4	data scaling
FFT	phasing

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.