3JQR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OK8	2OK8, chain A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	Microbatch with permeable oil	6.5	293	1.6M citrate-NaOH, pH 6.5, Microbatch with permeable oil, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.13

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 315		2008-04-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	2.3	40	99.9	0.145	10.9	5.5	14346	14346

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)
	2.3	2.42	99.9		0.71	2.2	5.7	2072

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2OK8, chain A	2.3	37.29	14346	13622	719	99.71	0.23022	0.23022	0.22715	0.29028	RANDOM	37.57

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]
-1.78		-1.77	-1.78		1.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.661
r_dihedral_angle_3_deg	16.027
r_dihedral_angle_4_deg	13.819
r_dihedral_angle_1_deg	5.271
r_scangle_it	3.268
r_scbond_it	2.038
r_mcangle_it	1.756
r_mcbond_it	0.921
r_angle_refined_deg	0.882
r_chiral_restr	0.069

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.661
r_dihedral_angle_3_deg	16.027
r_dihedral_angle_4_deg	13.819
r_dihedral_angle_1_deg	5.271
r_scangle_it	3.268
r_scbond_it	2.038
r_mcangle_it	1.756
r_mcbond_it	0.921
r_angle_refined_deg	0.882
r_chiral_restr	0.069
r_bond_refined_d	0.005
r_gen_planes_refined	0.004
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