Experiment: 5JFF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	0.2 M MgCl2, 0.1 M Tris pH 8.0, 20% (w/v) PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.5

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 104.69	α = 90
b = 104.69	β = 90
c = 110.52	γ = 120

Symmetry
Space Group	P 65

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M		2012-11-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	0.9999	SLS	X06DA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	91	99.6	0.096	0.999	23.61	10.2		46198		-3	31.66

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	2	2.12	97.8		0.784	3.43

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	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3SHG	2	90.66	44196	2001	99.74	0.1634	0.1621	0.1941	RANDOM	31.732

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]
0.55	0.27		0.55		-1.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.454
r_dihedral_angle_4_deg	18.659
r_dihedral_angle_3_deg	13.739
r_dihedral_angle_1_deg	5.64
r_mcangle_it	3.844
r_mcbond_it	2.753
r_mcbond_other	2.746
r_angle_refined_deg	1.769
r_angle_other_deg	1.605
r_chiral_restr	0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.454
r_dihedral_angle_4_deg	18.659
r_dihedral_angle_3_deg	13.739
r_dihedral_angle_1_deg	5.64
r_mcangle_it	3.844
r_mcbond_it	2.753
r_mcbond_other	2.746
r_angle_refined_deg	1.769
r_angle_other_deg	1.605
r_chiral_restr	0.12
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_bond_other_d	0.008
r_gen_planes_other	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4016
Nucleic Acid Atoms
Solvent Atoms	455
Heterogen Atoms	14

Software

Software
Software Name	Purpose
XSCALE	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
PHASER	phasing
XDS	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 R01GM133198.