Experiment: 4O2I

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	297	0.1 M Sodium Cacodylate, 0.2 M Calcium acetate, 19% PEG8000, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.77

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.937	α = 90
b = 89.356	β = 90
c = 205.416	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	ADSC QUANTUM 315r		2012-02-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97931	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.2	102.71	95.1	0.099	8.8	13.2	35042	33150		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.22	83.9			11.8	739

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	SAD	THROUGHOUT	2.2	102.71	32927	32927	1656	94.36	0.1715	0.1715	0.1679	0.2369	RANDOM	71.4524

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]
-1.85			2.18		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	52.488
r_sphericity_free	46.917
r_dihedral_angle_2_deg	33.297
r_dihedral_angle_3_deg	15.306
r_dihedral_angle_4_deg	13.034
r_dihedral_angle_1_deg	4.721
r_rigid_bond_restr	1.466
r_angle_refined_deg	0.963
r_chiral_restr	0.07
r_bond_refined_d	0.005

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	52.488
r_sphericity_free	46.917
r_dihedral_angle_2_deg	33.297
r_dihedral_angle_3_deg	15.306
r_dihedral_angle_4_deg	13.034
r_dihedral_angle_1_deg	4.721
r_rigid_bond_restr	1.466
r_angle_refined_deg	0.963
r_chiral_restr	0.07
r_bond_refined_d	0.005
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3921
Nucleic Acid Atoms
Solvent Atoms	132
Heterogen Atoms	2

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
SBC-Collect	data collection
HKL-3000	data reduction
HKL-3000	phasing
MLPHARE	phasing
DM	phasing
SHELXDE	phasing
ARP/wARP	model building
RESOLVE	phasing
Coot	model building

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.