Experiment: 3PRY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	25.5% PEG3350, 0.17 M ammonium sulfate, 15% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.76

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 73.71	α = 90
b = 73.71	β = 90
c = 149.05	γ = 120

Symmetry
Space Group	P 31

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	Kirkpatrick Baez bimorph mirror pair	2010-10-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9763	Diamond	I04

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	2.28	39.19	99.7	0.085	9.1	3.6	41223	41218			48.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.28	2.4	99.9		0.637	2	3.7	6039

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Number Reflections (All)	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	PDB ID 1HK7	2.28	39.19	2	41218	39156	2023	99.57	0.17417	0.17192	0.21716	RANDOM	37.369

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]
4.93			4.93		-9.85

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.466
r_dihedral_angle_4_deg	17.953
r_dihedral_angle_3_deg	16.517
r_scangle_it	8.683
r_dihedral_angle_1_deg	6.726
r_scbond_it	6.507
r_mcangle_it	3.984
r_mcbond_it	2.513
r_angle_refined_deg	1.364
r_mcbond_other	0.958

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.466
r_dihedral_angle_4_deg	17.953
r_dihedral_angle_3_deg	16.517
r_scangle_it	8.683
r_dihedral_angle_1_deg	6.726
r_scbond_it	6.507
r_mcangle_it	3.984
r_mcbond_it	2.513
r_angle_refined_deg	1.364
r_mcbond_other	0.958
r_angle_other_deg	0.858
r_chiral_restr	0.086
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6123
Nucleic Acid Atoms
Solvent Atoms	220
Heterogen Atoms	36

Software

Software
Software Name	Purpose
GDA	data collection
PHASER	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	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 R01GM133198.