Experiment: 2O8C

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	290	11% PEG 8000, 10mM magnesium sulfate, 100 mM bis-tris-propane, pH 7, VAPOR DIFFUSION, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
3.17	61.19

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 259.81	α = 90
b = 259.81	β = 90
c = 259.81	γ = 90

Symmetry
Space Group	P 43 3 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	MARMOSAIC 300 mm CCD	mirrors		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

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	3.37	183.713	99.3	0.201	0.201	3.5	10.9	42392	42392		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.37	3.55	98.7		0.012	1.177	0.6	10.7	6031

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	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 2O8B	3.37	20	42153	2126	99.11	0.258	0.256	0.29	73.394

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.311
r_dihedral_angle_4_deg	9.27
r_dihedral_angle_3_deg	8.943
r_dihedral_angle_1_deg	1.917
r_angle_refined_deg	1.13
r_scangle_it	0.612
r_scbond_it	0.339
r_mcangle_it	0.318
r_nbtor_refined	0.307
r_symmetry_hbond_refined	0.273

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	19.311
r_dihedral_angle_4_deg	9.27
r_dihedral_angle_3_deg	8.943
r_dihedral_angle_1_deg	1.917
r_angle_refined_deg	1.13
r_scangle_it	0.612
r_scbond_it	0.339
r_mcangle_it	0.318
r_nbtor_refined	0.307
r_symmetry_hbond_refined	0.273
r_mcbond_it	0.179
r_xyhbond_nbd_refined	0.159
r_nbd_refined	0.158
r_symmetry_vdw_refined	0.122
r_chiral_restr	0.079
r_metal_ion_refined	0.017
r_bond_refined_d	0.006
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13882
Nucleic Acid Atoms	611
Solvent Atoms	22
Heterogen Atoms	56

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345dtb	data collection
XDS	data reduction
REFMAC	phasing

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.