Experiment: 6P2E

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	277	2M Ammonium sulfate, 0.1 M sodium citrate, 0.2M sodium potassium tartrate

Crystal Properties
Matthews coefficient	Solvent content
4.61	73.4

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CMOS	RDI CMOS_8M	Rosenbaum-Rock monochromator	2013-09-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2	1.0	ALS	4.2.2

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	1.9	35	99.69	0.01588	0.02246	0.01588	1	25.63	2		40781			30.72

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	1.9	1.968	99.85		0.2494	0.3528	0.2494	0.889	3.16	2

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 solved by tantalum SAD	1.9	35	18421	1997	99.57	0.18464	0.18294	0.20013	RANDOM	35.491

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]
					-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.987
r_dihedral_angle_4_deg	22.353
r_dihedral_angle_3_deg	11.661
r_long_range_B_refined	6.585
r_long_range_B_other	6.582
r_dihedral_angle_1_deg	5.327
r_scangle_other	4.973
r_mcangle_it	3.39
r_mcangle_other	3.387
r_scbond_it	3.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.987
r_dihedral_angle_4_deg	22.353
r_dihedral_angle_3_deg	11.661
r_long_range_B_refined	6.585
r_long_range_B_other	6.582
r_dihedral_angle_1_deg	5.327
r_scangle_other	4.973
r_mcangle_it	3.39
r_mcangle_other	3.387
r_scbond_it	3.15
r_scbond_other	3.123
r_mcbond_other	2.263
r_mcbond_it	2.26
r_angle_refined_deg	1.132
r_angle_other_deg	0.395
r_chiral_restr	0.059
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
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