Experiment: 7V9B

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BR9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	289.15	0.1 M Imidazole pH 8.0, 10 % PEG 4000, 30 % MPD

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.66

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2020-03-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	RRCAT INDUS-2 BEAMLINE PX-BL21	0.97947	RRCAT INDUS-2	PX-BL21

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.85	36.46	99.4	0.12	0.12	0.131	0.052	0.994	9.8	6.2		22570			19.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.95	98.1		0.743	0.743	0.815	0.33	0.773	2.6	5.8

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	2BR9	1.85	36.46	21400	1149	99.28	0.16763	0.16653	0.18879	RANDOM	24.092

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]
-1.56			-0.57		2.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.087
r_dihedral_angle_4_deg	18.549
r_dihedral_angle_3_deg	13.625
r_long_range_B_refined	7.014
r_long_range_B_other	7.013
r_scangle_other	5.541
r_dihedral_angle_1_deg	5.303
r_scbond_it	3.662
r_scbond_other	3.661
r_mcangle_other	2.983

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.087
r_dihedral_angle_4_deg	18.549
r_dihedral_angle_3_deg	13.625
r_long_range_B_refined	7.014
r_long_range_B_other	7.013
r_scangle_other	5.541
r_dihedral_angle_1_deg	5.303
r_scbond_it	3.662
r_scbond_other	3.661
r_mcangle_other	2.983
r_mcangle_it	2.982
r_mcbond_it	2.138
r_mcbond_other	2.129
r_angle_refined_deg	1.75
r_angle_other_deg	1.541
r_chiral_restr	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_gen_planes_other	0.002
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