7CAS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7CAQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293	4 mM cobalt (II) chloride, 4 mM nickel (II) chloride, 4 mM cadmium chloride, 4 mM magnesium chloride, 0.075 M HEPES, pH7.5, 9% PEG 3350, 25% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.39

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	ADSC QUANTUM 270		2017-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NW12A	1.000	Photon Factory	AR-NW12A

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	2.28	65	100	0.095	0.999	19.3	13.9		24258

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	2.28	2.4			0.697	0.858

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	7CAQ	2.28	65.04	22983	1247	99.97	0.22192	0.22	0.25812	RANDOM	45.784

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]
			-0.06		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.103
r_dihedral_angle_4_deg	19.53
r_dihedral_angle_3_deg	17.63
r_dihedral_angle_1_deg	7.256
r_long_range_B_refined	6.231
r_long_range_B_other	6.217
r_mcangle_it	3.422
r_mcangle_other	3.421
r_scangle_other	3.253
r_mcbond_it	1.972

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.103
r_dihedral_angle_4_deg	19.53
r_dihedral_angle_3_deg	17.63
r_dihedral_angle_1_deg	7.256
r_long_range_B_refined	6.231
r_long_range_B_other	6.217
r_mcangle_it	3.422
r_mcangle_other	3.421
r_scangle_other	3.253
r_mcbond_it	1.972
r_mcbond_other	1.966
r_scbond_it	1.859
r_scbond_other	1.849
r_angle_refined_deg	1.01
r_angle_other_deg	0.99
r_chiral_restr	0.023
r_gen_planes_refined	0.007
r_gen_planes_other	0.004
r_bond_refined_d	0.003
r_bond_other_d	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