Experiment: 5C08

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	0.2M sodium cholride, 0.1M MES pH6, 20% PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.25

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 43.8	�� = 96.33
b = 99.26	�� = 98.07
c = 122.15	�� = 96.42

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	CCD	ADSC QUANTUM 315		2011-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.9795	Diamond	I02

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	2.332	48.913	97.4	0.041	0.075	0.05	12.7	2.2	83315	83315

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	2.33	2.39	96.5		0.291	0.291	0.418	2.6	2.2	6097

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	2.332	48.91	79156	4159	97.36	0.2095	0.2061	0.2718	RANDOM	55.312

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]
2.03	0.19	-0.19	0.24	1.68	-2.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.399
r_dihedral_angle_4_deg	23.173
r_dihedral_angle_3_deg	22.659
r_dihedral_angle_1_deg	8.031
r_mcangle_it	2.119
r_scbond_it	1.981
r_angle_refined_deg	1.908
r_mcbond_it	1.29
r_chiral_restr	0.146
r_bond_refined_d	0.015

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.399
r_dihedral_angle_4_deg	23.173
r_dihedral_angle_3_deg	22.659
r_dihedral_angle_1_deg	8.031
r_mcangle_it	2.119
r_scbond_it	1.981
r_angle_refined_deg	1.908
r_mcbond_it	1.29
r_chiral_restr	0.146
r_bond_refined_d	0.015
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13254
Nucleic Acid Atoms
Solvent Atoms	220
Heterogen Atoms	153

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.