Experiment: 4JFO

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	25 mM MES, 24% PEG 3350, 10 mM NaCl, pH 6.5, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.33

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.283	α = 81.96
b = 63.255	β = 76.09
c = 75.098	γ = 77.98

Symmetry
Space Group	P 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	2010-04-16		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 1-BM-C		APS	1-BM-C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.11	72.55	100			42338	42338

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.11	19.925	42338	40179	2159	84.04	0.2225	0.2186	0.2957	RANDOM	30.327

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]
1.56	-0.94	1.69	-0.95	1.42	-1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	24.306
r_dihedral_angle_4_deg	12.524
r_dihedral_angle_3_deg	10.759
r_scangle_it	3.933
r_dihedral_angle_1_deg	2.835
r_scbond_it	2.612
r_mcangle_it	1.565
r_angle_refined_deg	1.153
r_mcbond_it	0.896
r_angle_other_deg	0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	24.306
r_dihedral_angle_4_deg	12.524
r_dihedral_angle_3_deg	10.759
r_scangle_it	3.933
r_dihedral_angle_1_deg	2.835
r_scbond_it	2.612
r_mcangle_it	1.565
r_angle_refined_deg	1.153
r_mcbond_it	0.896
r_angle_other_deg	0.68
r_mcbond_other	0.239
r_chiral_restr	0.099
r_bond_refined_d	0.021
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6298
Nucleic Acid Atoms
Solvent Atoms	346
Heterogen Atoms	65

Software

Software
Software Name	Purpose
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.