Experiment: 5UTB

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Tris-HCl, 1 mM EDTA, pH 7.4 2.56 M Ammonium Sulfate

Crystal Properties
Matthews coefficient	Solvent content
1.9	35.32

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.437	α = 90
b = 30.778	β = 105.47
c = 64.043	γ = 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 200K		2013-10-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54178

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.78	50	99.5	0.051	0.056	0.022	43.1	6		12651

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.78	1.81	92.2		0.067	0.078	0.039	0.991		3.6

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	1.78	33.19	12024	618	99.58	0.1616	0.1597	0.1989	RANDOM	20.972

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]
3.49		3.01	1.41		-4.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.013
r_dihedral_angle_4_deg	24.536
r_dihedral_angle_3_deg	15.226
r_dihedral_angle_1_deg	5.166
r_angle_refined_deg	1.907
r_angle_other_deg	0.941
r_chiral_restr	0.151
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_gen_planes_other	0.006

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.013
r_dihedral_angle_4_deg	24.536
r_dihedral_angle_3_deg	15.226
r_dihedral_angle_1_deg	5.166
r_angle_refined_deg	1.907
r_angle_other_deg	0.941
r_chiral_restr	0.151
r_bond_refined_d	0.018
r_gen_planes_refined	0.011
r_gen_planes_other	0.006
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1213
Nucleic Acid Atoms
Solvent Atoms	99
Heterogen Atoms	64

Software

Software
Software Name	Purpose
HKL-3000	data collection
HKL-3000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL	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.