Experiment: 5OBH

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5OAN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Reservoir buffer: 0.2 M ammonium formate, 20 % PEG 3350 Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5. 2 mM bicuculline

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.26

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	CCD	RIGAKU SATURN 944+		2016-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54157

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.4	46.82	100	0.13	0.995	7.9	6.2		49817			48.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.48	100		0.776	0.826	1.8	6.2

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	5oan	2.4	46.82	47302	2447	99.93	0.23054	0.22955	0.24944	RANDOM	45.177

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]
1.12			0.27		-1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.703
r_dihedral_angle_4_deg	21.411
r_dihedral_angle_3_deg	13.774
r_long_range_B_refined	7.746
r_long_range_B_other	7.739
r_dihedral_angle_1_deg	6.646
r_scangle_other	4.637
r_mcangle_it	4.634
r_mcangle_other	4.629
r_scbond_it	2.773

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.703
r_dihedral_angle_4_deg	21.411
r_dihedral_angle_3_deg	13.774
r_long_range_B_refined	7.746
r_long_range_B_other	7.739
r_dihedral_angle_1_deg	6.646
r_scangle_other	4.637
r_mcangle_it	4.634
r_mcangle_other	4.629
r_scbond_it	2.773
r_scbond_other	2.773
r_mcbond_it	2.755
r_mcbond_other	2.755
r_angle_refined_deg	1.418
r_angle_other_deg	0.919
r_chiral_restr	0.08
r_bond_refined_d	0.009
r_bond_other_d	0.006
r_gen_planes_refined	0.005
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