Experiment: 3UTQ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	291	20% w/v PEG3350, 0.2 M potassium/sodium tartrate, 0.1 M Bis-tris propane, pH 6.5, VAPOR DIFFUSION, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.92

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 53.1	�� = 90
b = 81.15	�� = 112.87
c = 56.55	�� = 90

Symmetry
Space Group	P 1 21 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	PIXEL	DECTRIS PILATUS 6M	mirrors	2011-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9778	Diamond	I03

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.67	45.587	98.1	0.05	16.2	4	50250	50250

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	1.67	1.71	94.8		0.57	0.57	1.4	4	3594

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.67	45.587	50142	2545	100	0.1975	0.195	0.2444	RANDOM	23.8571

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]
-0.74		-1.28	-0.82		0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.377
r_dihedral_angle_4_deg	11.65
r_dihedral_angle_3_deg	9.482
r_scangle_it	4.598
r_scbond_it	2.98
r_dihedral_angle_1_deg	2.369
r_angle_refined_deg	2.161
r_mcangle_it	1.808
r_mcbond_it	1.121
r_angle_other_deg	1.079

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	26.377
r_dihedral_angle_4_deg	11.65
r_dihedral_angle_3_deg	9.482
r_scangle_it	4.598
r_scbond_it	2.98
r_dihedral_angle_1_deg	2.369
r_angle_refined_deg	2.161
r_mcangle_it	1.808
r_mcbond_it	1.121
r_angle_other_deg	1.079
r_mcbond_other	0.4
r_chiral_restr	0.142
r_bond_refined_d	0.021
r_gen_planes_refined	0.012
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3160
Nucleic Acid Atoms
Solvent Atoms	525
Heterogen Atoms

Software

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

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.