Experiment: 4JFP

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1 M sodium cacodylate, 20% PEG 8000, 0.2 M ammonium sulphate, pH 6.0, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 202.59	α = 90
b = 49.11	β = 123.02
c = 117.6	γ = 90

Symmetry
Space Group	C 1 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	CCD		mirrors	2011-07-14		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

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	1.91	39.71	98	0.052	0.052	10.7	3.5	73975	73975			33.8

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	1.91	1.96	97.5		0.748	0.748	1	3.4	5478

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 (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.91	39.709	73975	73963	3730	100	0.197	0.1953	0.192	0.2277	0.2229	RANDOM	39.4089

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]
0.24		0.16	0.05		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.062
r_dihedral_angle_3_deg	11.795
r_dihedral_angle_4_deg	10.276
r_scangle_it	5.083
r_scbond_it	3.259
r_dihedral_angle_1_deg	3.138
r_mcangle_it	1.947
r_angle_refined_deg	1.251
r_mcbond_it	1.068
r_angle_other_deg	0.731

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.062
r_dihedral_angle_3_deg	11.795
r_dihedral_angle_4_deg	10.276
r_scangle_it	5.083
r_scbond_it	3.259
r_dihedral_angle_1_deg	3.138
r_mcangle_it	1.947
r_angle_refined_deg	1.251
r_mcbond_it	1.068
r_angle_other_deg	0.731
r_mcbond_other	0.331
r_chiral_restr	0.085
r_bond_refined_d	0.022
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6321
Nucleic Acid Atoms
Solvent Atoms	427
Heterogen Atoms	101

Software

Software
Software Name	Purpose
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
GDA	data collection
xia2	data reduction

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 R01GM157729.