Experiment: 3A8R

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1M HEPES-NaOH buffer, pH 7.0 containing 0.6M sodium thiocyanate, 13%(w/v) PEG 8000, 10 mM DTT, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.26	62.27

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 60.418	α = 90
b = 72.162	β = 90
c = 118.902	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	90	CCD	ADSC QUANTUM 315		2006-04-09	M	SINGLE WAVELENGTH
2	1	x-ray	90	CCD	ADSC QUANTUM 315		2006-02-19	M	MAD
1,2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1.0000	SPring-8	BL41XU
2	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	0.97915, 0.97931, 0.96411	Photon Factory	BL-5A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.4	50	97.7	0.048	0.048	16.3	6.7	21074	20590			64.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	2.4	2.49	86		0.234	0.234	6	5.3	2072

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.4	19.47	19437	19437	1047	100	0.235	0.235	0.234	0.266	RANDOM	44.754

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]
-2.46			1.12		1.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.666
r_dihedral_angle_4_deg	22.96
r_dihedral_angle_3_deg	20.606
r_dihedral_angle_1_deg	5.653
r_angle_refined_deg	1.5
r_angle_other_deg	0.938
r_chiral_restr	0.085
r_mcbond_it	0.046
r_mcbond_other	0.037
r_bond_refined_d	0.016

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.666
r_dihedral_angle_4_deg	22.96
r_dihedral_angle_3_deg	20.606
r_dihedral_angle_1_deg	5.653
r_angle_refined_deg	1.5
r_angle_other_deg	0.938
r_chiral_restr	0.085
r_mcbond_it	0.046
r_mcbond_other	0.037
r_bond_refined_d	0.016
r_bond_other_d	0.005
r_gen_planes_refined	0.005
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2619
Nucleic Acid Atoms
Solvent Atoms	77
Heterogen Atoms	2

Software

Software
Software Name	Purpose
beam	data collection
SOLVE	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.