9E9H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6OIM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.001M calcium chloride, 0.1M MES pH6.5, 30% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
1.94	36.62

Symmetry
Space Group	P 65 2 2

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 EIGER X 16M		2020-02-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.00000	APS	22-ID

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	1.65	30	91.9	0.048	0.998	12.34	3.5		34847

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	1.65	1.75	68.5		0.461	0.861	1.96	3.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.65	30	18826	955	91.27	0.21066	0.20871	0.2192	0.24989	0.2545	RANDOM	35.819

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	0.56		1.12		-3.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.658
r_dihedral_angle_4_deg	20.116
r_dihedral_angle_3_deg	13.711
r_dihedral_angle_1_deg	4.775
r_long_range_B_refined	4.438
r_long_range_B_other	4.397
r_scangle_other	2.923
r_mcangle_it	2.268
r_mcangle_other	2.267
r_scbond_it	1.748

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.658
r_dihedral_angle_4_deg	20.116
r_dihedral_angle_3_deg	13.711
r_dihedral_angle_1_deg	4.775
r_long_range_B_refined	4.438
r_long_range_B_other	4.397
r_scangle_other	2.923
r_mcangle_it	2.268
r_mcangle_other	2.267
r_scbond_it	1.748
r_scbond_other	1.747
r_mcbond_it	1.382
r_mcbond_other	1.376
r_angle_refined_deg	1.176
r_angle_other_deg	0.679
r_chiral_restr	0.064
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
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