3JQP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OK7	PDB ENTRY 2OK7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Microbatch, permeable oil	6.5	293	12% PEG 6000, 5% glycerol, 0.1 M cacodylate-NaOH , pH 6.5, Microbatch, permeable oil, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.55

Symmetry
Space Group	P 31

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2008-10-07

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R		ELETTRA	5.2R

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	2.8	56.58	100	0.157	9.5	3.9	44994	44994

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)
	3	3.16	99.9		0.775	1.7	3.7	6554

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2OK7	3	56.58	2	42693	42693	2268	99.96	0.24776	0.24776	0.24415	0.31661	RANDOM	55.833

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]
2.3	1.15		2.3		-3.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.118
r_dihedral_angle_3_deg	17.982
r_dihedral_angle_4_deg	17.865
r_dihedral_angle_1_deg	5.575
r_scangle_it	2.773
r_mcangle_it	1.914
r_scbond_it	1.645
r_angle_refined_deg	1.332
r_mcbond_it	1.061
r_chiral_restr	0.085

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.118
r_dihedral_angle_3_deg	17.982
r_dihedral_angle_4_deg	17.865
r_dihedral_angle_1_deg	5.575
r_scangle_it	2.773
r_mcangle_it	1.914
r_scbond_it	1.645
r_angle_refined_deg	1.332
r_mcbond_it	1.061
r_chiral_restr	0.085
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded