Experiment: 3O46

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	30% PEG-1500, 0.2M sodium chloride, 0.1M HEPES, pH 7.5, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.95	58.26

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 66.616	α = 90
b = 66.616	β = 90
c = 46.475	γ = 120

Symmetry
Space Group	P 63

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
2	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS		2010-06-13	M	SINGLE WAVELENGTH
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2010-06-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97904	APS	19-ID
2	ROTATING ANODE	RIGAKU FR-E DW	1.5418

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
2,1	1.3	40	99.8	0.041	14.6	5.6		28982

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.3	1.32	100		0.751		5.5	2847

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	SAD	THROUGHOUT	1.3	33.308	28929	1449	99.807	0.184	0.1839	0.1908	RANDOM	12.991

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]
0.584	0.292		0.584		-0.876

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.165
r_dihedral_angle_3_deg	10.9
r_dihedral_angle_1_deg	6.733
r_dihedral_angle_4_deg	6.682
r_scangle_it	6.028
r_scbond_it	3.989
r_mcangle_it	2.973
r_mcbond_it	1.902
r_angle_refined_deg	1.679
r_rigid_bond_restr	1.413

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.165
r_dihedral_angle_3_deg	10.9
r_dihedral_angle_1_deg	6.733
r_dihedral_angle_4_deg	6.682
r_scangle_it	6.028
r_scbond_it	3.989
r_mcangle_it	2.973
r_mcbond_it	1.902
r_angle_refined_deg	1.679
r_rigid_bond_restr	1.413
r_angle_other_deg	0.921
r_mcbond_other	0.565
r_chiral_restr	0.11
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	617
Nucleic Acid Atoms
Solvent Atoms	69
Heterogen Atoms	13

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
SHELXDE	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.