Experiment: 6OII

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	PEG 3350 12 w/v, 0.1M sodium HEPES, 10mM cadmium chloride, 6mM cobalt chloride, 6mM magnesium chloride

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.65

Symmetry
Space Group	C 1 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	PIXEL	DECTRIS PILATUS3 X 200K-A	VariMax Cu-HF	2018-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54178

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	1.85	27.9	99.41	0.11	0.114	0.02954	0.998	17.88	14.6		19395			23.36

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	1.85	1.916	99.01		0.7619	0.7922	0.2127	0.929	4.15	13.3

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.85	27.9	17296	1927	98.47	0.19283	0.18918	0.22579	RANDOM	27.357

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]
0.09		-0.07	0.6		-0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.789
r_dihedral_angle_4_deg	24.944
r_dihedral_angle_3_deg	14.027
r_dihedral_angle_1_deg	5.521
r_long_range_B_refined	3.963
r_long_range_B_other	3.902
r_scangle_other	1.639
r_angle_refined_deg	1.263
r_mcangle_it	1.186
r_mcangle_other	1.186

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.789
r_dihedral_angle_4_deg	24.944
r_dihedral_angle_3_deg	14.027
r_dihedral_angle_1_deg	5.521
r_long_range_B_refined	3.963
r_long_range_B_other	3.902
r_scangle_other	1.639
r_angle_refined_deg	1.263
r_mcangle_it	1.186
r_mcangle_other	1.186
r_scbond_it	0.995
r_scbond_other	0.995
r_mcbond_it	0.735
r_mcbond_other	0.734
r_angle_other_deg	0.497
r_chiral_restr	0.061
r_bond_refined_d	0.006
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