Experiment: 5C0A

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3UTP	3UTP and 3UTQ
experimental model	PDB	3UTQ	3UTP and 3UTQ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M HEPES pH7.5, 15% PEG 4000, 0.2M sodium acetate

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.59

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 43.88	�� = 96.67
b = 100.02	�� = 98.58
c = 123.28	�� = 95.8

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	PIXEL	DECTRIS PILATUS 6M		2012-03-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97630	Diamond	I03

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	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	2.46	31.236	97.7	0.088	0.102	0.067	4.7	1.9	72534	72534

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.46	2.52	96.2		0.214	0.214	0.381	3.1	1.8	5249

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	3UTP and 3UTQ	2.46	31.236	68868	3655	97.73	0.1948	0.1928	0.2317	RANDOM	67.984

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]
1.04	0.45	-0.53	0.5	1.64	-1.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.155
r_dihedral_angle_3_deg	19.663
r_dihedral_angle_4_deg	18.253
r_dihedral_angle_1_deg	7.784
r_mcangle_it	3.133
r_mcbond_it	1.968
r_mcbond_other	1.968
r_angle_refined_deg	1.713
r_angle_other_deg	1.147
r_chiral_restr	0.106

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.155
r_dihedral_angle_3_deg	19.663
r_dihedral_angle_4_deg	18.253
r_dihedral_angle_1_deg	7.784
r_mcangle_it	3.133
r_mcbond_it	1.968
r_mcbond_other	1.968
r_angle_refined_deg	1.713
r_angle_other_deg	1.147
r_chiral_restr	0.106
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.004
r_gen_planes_other	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13397
Nucleic Acid Atoms
Solvent Atoms	170
Heterogen Atoms	122

Software

Software
Software Name	Purpose
SCALA	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
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 R01GM157729.