Experiment: 3UJG

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8	298	1.2 M ammonium sulphate, 2% (w/v) PEG 1000, 3% (w/v) trimethylamine N-oxide dihydrate, pH 8.0, VAPOR DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.67	54

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 154.835	α = 90
b = 154.835	β = 90
c = 70.966	γ = 90

Symmetry
Space Group	I 4

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	MARRESEARCH		2010-10-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.0	APS	21-ID-D

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	2.6	30	83				26409	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.69	100

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.6	29.78	26402	1878	99.97	0.2092	0.2092	0.207	0.2381	RANDOM	56.278

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]
2.4			2.4		-4.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.798
r_dihedral_angle_4_deg	21.005
r_dihedral_angle_3_deg	16.056
r_dihedral_angle_1_deg	5.564
r_scangle_it	2.637
r_scbond_it	1.503
r_mcangle_it	1.48
r_angle_refined_deg	1.264
r_angle_other_deg	0.86
r_mcbond_it	0.787

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.798
r_dihedral_angle_4_deg	21.005
r_dihedral_angle_3_deg	16.056
r_dihedral_angle_1_deg	5.564
r_scangle_it	2.637
r_scbond_it	1.503
r_mcangle_it	1.48
r_angle_refined_deg	1.264
r_angle_other_deg	0.86
r_mcbond_it	0.787
r_mcbond_other	0.084
r_chiral_restr	0.07
r_bond_refined_d	0.012
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	4778
Nucleic Acid Atoms
Solvent Atoms	146
Heterogen Atoms	17

Software

Software
Software Name	Purpose
DENZO	data reduction
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
SCALEPACK	data scaling

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.