Experiment: 1SJ7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	30% PEG 2000 MME, 0.1M Ammonium Acetate, 0.2M Ammonium Sulfate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.44

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 95.662	�� = 90
b = 95.662	�� = 90
c = 115.215	�� = 120

Symmetry
Space Group	P 32 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 4			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.9793	ESRF	ID14-4

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	2.5	30	99.8	0.059	28.05		21554	21513

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)
	2.5	2.59	100		0.312	3.576		2120

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.5	28.163	21561	20414	1122	99.88	0.24336	0.24113	0.28619	RANDOM	38.414

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]
1.9	0.95		1.9		-2.85

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	27.039
r_scangle_it	5.327
r_dihedral_angle_1_deg	4.759
r_scbond_it	3.477
r_angle_refined_deg	2.552
r_mcangle_it	1.847
r_mcbond_it	1.015
r_metal_ion_refined	0.527
r_symmetry_hbond_refined	0.364
r_nbd_refined	0.336

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	27.039
r_scangle_it	5.327
r_dihedral_angle_1_deg	4.759
r_scbond_it	3.477
r_angle_refined_deg	2.552
r_mcangle_it	1.847
r_mcbond_it	1.015
r_metal_ion_refined	0.527
r_symmetry_hbond_refined	0.364
r_nbd_refined	0.336
r_symmetry_vdw_refined	0.268
r_xyhbond_nbd_refined	0.246
r_chiral_restr	0.162
r_bond_refined_d	0.026
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3594
Nucleic Acid Atoms
Solvent Atoms	142
Heterogen Atoms	7

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	phasing

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.