Experiment: 3AM9

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	30%(wt/vol) glycerol, 50mM potassium phosphate buffer (pH 6.5) containing 8.0-9.5% polyethylene glycol 4000, 30% (wt/vol) glycerol, 0.2mM EDTA, 5mM DTT , VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 168.916	α = 90
b = 124.722	β = 91.04
c = 146.195	γ = 90

Symmetry
Space Group	C 1 2 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 210		2009-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1	Photon Factory	AR-NW12A

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	2.17	33.44		0.082		3	151816	144234

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)
	2.17	2.28			0.31		2.7	8866

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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 ENTRY 1FO4	2.17	33.44	151816	144234	7582	95.46	0.17706	0.17361	0.24302	RANDOM	28.148

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.611
r_dihedral_angle_4_deg	18.76
r_dihedral_angle_3_deg	16.459
r_dihedral_angle_1_deg	6.951
r_scangle_it	4.787
r_scbond_it	3.136
r_angle_refined_deg	2.099
r_angle_other_deg	1.973
r_mcangle_it	1.831
r_mcbond_it	1.051

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.611
r_dihedral_angle_4_deg	18.76
r_dihedral_angle_3_deg	16.459
r_dihedral_angle_1_deg	6.951
r_scangle_it	4.787
r_scbond_it	3.136
r_angle_refined_deg	2.099
r_angle_other_deg	1.973
r_mcangle_it	1.831
r_mcbond_it	1.051
r_chiral_restr	0.144
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
r_bond_other_d	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	20068
Nucleic Acid Atoms
Solvent Atoms	1914
Heterogen Atoms	244

Software

Software
Software Name	Purpose
HKL-2000	data collection
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.