Experiment: 3ULJ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION	7		2.5 M sodium acetate, 0.1 M HEPES , pH 7.0, EVAPORATION

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.29

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 52.62	α = 90
b = 52.62	β = 90
c = 137.336	γ = 120

Symmetry
Space Group	P 31 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	RAYONIX MX225HE		2010-07-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.98141	BESSY	14.1

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	1.06	32.3	99.5	0.056	0.056	17.8		100674	100170	2	2

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	1.06	1.087	98.3		0.61	0.61	2.8

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	pdb entry 312Z	1.06	32.3	100170	5027	100	0.1206	0.1196	0.1391	RANDOM	15.9469

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]
0.11	0.06		0.11		-0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.36
r_dihedral_angle_4_deg	15.121
r_dihedral_angle_3_deg	12.272
r_scangle_it	6.783
r_dihedral_angle_1_deg	6.453
r_scbond_it	5.064
r_mcangle_it	4.259
r_mcbond_it	2.913
r_rigid_bond_restr	1.722
r_angle_refined_deg	1.573

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.36
r_dihedral_angle_4_deg	15.121
r_dihedral_angle_3_deg	12.272
r_scangle_it	6.783
r_dihedral_angle_1_deg	6.453
r_scbond_it	5.064
r_mcangle_it	4.259
r_mcbond_it	2.913
r_rigid_bond_restr	1.722
r_angle_refined_deg	1.573
r_mcbond_other	0.964
r_angle_other_deg	0.878
r_chiral_restr	0.092
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1378
Nucleic Acid Atoms
Solvent Atoms	272
Heterogen Atoms	38

Software

Software
Software Name	Purpose
XSCALE	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.