Experiment: 8OFV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4	291	0.1 M PCTP buffer, 25 % w/v PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.6

Symmetry
Space Group	P 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	1.77	92.17	98.7	0.168	0.195	0.097	0.685	6	3.8		258349			17.4

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	1.77	1.8	97.7		1.707	1.967	0.966	0.327	0.6	3.9

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	1.77	92.17	245379	12949	98.67	0.20937	0.20838	0.22826	RANDOM	27.311

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]
0.3		-0.7	0.62		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.565
r_dihedral_angle_4_deg	17.865
r_dihedral_angle_3_deg	15.65
r_dihedral_angle_1_deg	7.946
r_long_range_B_refined	7.067
r_long_range_B_other	7.018
r_angle_refined_deg	1.537
r_angle_other_deg	1.321
r_mcangle_it	1.268
r_mcangle_other	1.268

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.565
r_dihedral_angle_4_deg	17.865
r_dihedral_angle_3_deg	15.65
r_dihedral_angle_1_deg	7.946
r_long_range_B_refined	7.067
r_long_range_B_other	7.018
r_angle_refined_deg	1.537
r_angle_other_deg	1.321
r_mcangle_it	1.268
r_mcangle_other	1.268
r_scangle_other	1.134
r_scbond_it	0.739
r_scbond_other	0.739
r_mcbond_it	0.687
r_mcbond_other	0.687
r_chiral_restr	0.091
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
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