Experiment: 5TP0

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES 2 M Ammonium Sulfate 2 % PEG-400

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.86

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 40.916	α = 90
b = 64.443	β = 90
c = 80.675	γ = 90

Symmetry
Space Group	P 21 21 21

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 PILATUS3 6M		2014-08-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.1	NSLS	X25

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.25	50	98.4	0.045	11.9	11.1		58825

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.25	1.27	82.3		0.222	0.954		4.5

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	1H4W	1.25	32.24	55799	2960	98.29	0.1188	0.1178	0.1372	RANDOM	11.612

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]
0.75			0.65		-1.4

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	50.57
r_dihedral_angle_2_deg	36.422
r_sphericity_bonded	13.885
r_dihedral_angle_3_deg	12.146
r_dihedral_angle_4_deg	11.96
r_rigid_bond_restr	6.774
r_dihedral_angle_1_deg	6.622
r_angle_refined_deg	2.174
r_angle_other_deg	1.025
r_chiral_restr	0.153

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	50.57
r_dihedral_angle_2_deg	36.422
r_sphericity_bonded	13.885
r_dihedral_angle_3_deg	12.146
r_dihedral_angle_4_deg	11.96
r_rigid_bond_restr	6.774
r_dihedral_angle_1_deg	6.622
r_angle_refined_deg	2.174
r_angle_other_deg	1.025
r_chiral_restr	0.153
r_bond_refined_d	0.025
r_gen_planes_refined	0.012
r_gen_planes_other	0.003
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1702
Nucleic Acid Atoms
Solvent Atoms	226
Heterogen Atoms	32

Software

Software
Software Name	Purpose
HKL-2000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.