Experiment: 4G6C

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	EBS INTERNAL TRACKING NUMBER 234629B12. : BUCEA.18451.A PW36254 AT 20 MG/ML IN 25 MM HEPES (pH 7.0), 500 mM NaCl, 2 mM DTT, 0.025% sodium azide, 5% glycerol, 0.4 uL x 0.4 uL drop with MORPHEUS SCREEN B12: 90 mM Halogens (NaF, NaBr, NaI, 0.1 M Tris/Bicine pH 8.5, 37.5% MPD-PEG1000-PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
1.98	37.89

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.83	α = 90
b = 89.68	β = 91.07
c = 67.1	γ = 90

Symmetry
Space Group	P 1 21 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	CCD	ADSC QUANTUM 315r		2012-05-31	M	SINGLE WAVELENGTH
2	1	100	CCD	RIGAKU SATURN 944+		2012-05-25

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	1.03317	SSRL	BL7-1
2	ROTATING ANODE	RIGAKU FR-E+ SUPERBRIGHT	1.54

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	1.38	99.7	99.7	0.047	22.51			118123		-3	18.888

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	1.38	1.42	99.9		0.492	3.6

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.38	99.7	118094	5916		0.157	0.155	0.188	RANDOM	15.9542

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]
-0.26		0.1	0.98		-0.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.948
r_sphericity_free	15.643
r_dihedral_angle_4_deg	15.257
r_dihedral_angle_3_deg	12.778
r_sphericity_bonded	8.671
r_dihedral_angle_1_deg	5.667
r_rigid_bond_restr	2.138
r_angle_refined_deg	1.324
r_chiral_restr	0.08
r_bond_refined_d	0.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.948
r_sphericity_free	15.643
r_dihedral_angle_4_deg	15.257
r_dihedral_angle_3_deg	12.778
r_sphericity_bonded	8.671
r_dihedral_angle_1_deg	5.667
r_rigid_bond_restr	2.138
r_angle_refined_deg	1.324
r_chiral_restr	0.08
r_bond_refined_d	0.008
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4911
Nucleic Acid Atoms
Solvent Atoms	558
Heterogen Atoms

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction

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.