6OPB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		OBP22 structure slved by tantalum SAD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.8	291	1.55M ammonium sulfate, 0.1M citric acid, 0.5M sodium chloride

Crystal Properties
Matthews coefficient	Solvent content
3.14	60.86

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	PIXEL	DECTRIS PILATUS3 X 200K-A	VariMax Cu-HF	2018-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54178

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	38.56	99.91	0.04284	0.04836	0.02153	0.999	30.17	3.2		102184			23.22

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.072	99.62		0.1576	0.2089	0.1356	0.916	6.42	1.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	OBP22 structure slved by tantalum SAD	2	38.56	97388	5022	98.14	0.17847	0.17647	0.2178	RANDOM	28.715

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]
0.67			0.67		-1.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.869
r_dihedral_angle_4_deg	22.916
r_dihedral_angle_3_deg	15.411
r_dihedral_angle_1_deg	5.905
r_long_range_B_refined	3.56
r_long_range_B_other	3.552
r_scangle_other	2.272
r_mcangle_it	2.215
r_mcangle_other	2.214
r_scbond_it	1.427

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.869
r_dihedral_angle_4_deg	22.916
r_dihedral_angle_3_deg	15.411
r_dihedral_angle_1_deg	5.905
r_long_range_B_refined	3.56
r_long_range_B_other	3.552
r_scangle_other	2.272
r_mcangle_it	2.215
r_mcangle_other	2.214
r_scbond_it	1.427
r_scbond_other	1.426
r_mcbond_it	1.412
r_mcbond_other	1.411
r_angle_refined_deg	0.995
r_angle_other_deg	0.357
r_chiral_restr	0.05
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded