Experiment: 8OFU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M potassium thiocyanate, 20 % w/v PEG 3350, pH unadjusted

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.54

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 EIGER X 16M		2019-12-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91188	Diamond	I04-1

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	1.606	70.489	99.7	0.099	0.116	0.059	0.998	8.7	3.7		150644			20.6

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	1.606	1.633	99.4		1.569	1.853	0.972	0.334	0.8	3.5

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.61	68.42	142637	7463	99.31	0.19231	0.19125	0.21275	RANDOM	25.206

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]
0.52		0.21	-1.28		0.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.753
r_dihedral_angle_4_deg	18.265
r_dihedral_angle_3_deg	13.504
r_dihedral_angle_1_deg	7.779
r_long_range_B_refined	6.911
r_long_range_B_other	6.867
r_angle_refined_deg	1.562
r_mcangle_it	1.41
r_mcangle_other	1.41
r_angle_other_deg	1.368

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.753
r_dihedral_angle_4_deg	18.265
r_dihedral_angle_3_deg	13.504
r_dihedral_angle_1_deg	7.779
r_long_range_B_refined	6.911
r_long_range_B_other	6.867
r_angle_refined_deg	1.562
r_mcangle_it	1.41
r_mcangle_other	1.41
r_angle_other_deg	1.368
r_scangle_other	1.279
r_scbond_it	0.877
r_scbond_other	0.877
r_mcbond_it	0.789
r_mcbond_other	0.789
r_chiral_restr	0.078
r_bond_refined_d	0.011
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
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