Experiment: 4O36

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	3.8	292	100 mM sodium citrate 2.4 M ammonium sulfate, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.91	α = 90
b = 43.91	β = 90
c = 96.4	γ = 120

Symmetry
Space Group	P 31 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2011-07-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.976	ESRF	ID29

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	1.22	38.03				165816	32726		-3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 2RNS	1.22	29.87	31660	1064	99.66	0.18547	0.18407	0.22599	RANDOM	23.081

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]
1.38	1.38		1.38		-4.47

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.991
r_dihedral_angle_2_deg	35.247
r_sphericity_bonded	20.852
r_dihedral_angle_4_deg	19.851
r_dihedral_angle_3_deg	12.27
r_rigid_bond_restr	7.191
r_dihedral_angle_1_deg	6.566
r_angle_refined_deg	2.315
r_angle_other_deg	1.366
r_chiral_restr	0.144

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	45.991
r_dihedral_angle_2_deg	35.247
r_sphericity_bonded	20.852
r_dihedral_angle_4_deg	19.851
r_dihedral_angle_3_deg	12.27
r_rigid_bond_restr	7.191
r_dihedral_angle_1_deg	6.566
r_angle_refined_deg	2.315
r_angle_other_deg	1.366
r_chiral_restr	0.144
r_bond_refined_d	0.023
r_gen_planes_refined	0.015
r_gen_planes_other	0.008
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	896
Nucleic Acid Atoms
Solvent Atoms	113
Heterogen Atoms	10

Software

Software
Software Name	Purpose
REFMAC	refinement
XDS	data reduction
XSCALE	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.