Experiment: 6O71

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	10% PEG 8K, 0.2 M NaCl, 0.1 M Na/K phosphate pH 6.2

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.61

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	PIXEL	DECTRIS PILATUS 6M		2019-02-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.9791	APS	24-ID-C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.55	50	99.8	11	12.6		32217

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.55	2.64

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	2.55	48.57	28036	3160	99.08	0.22942	0.22443	0.27346	RANDOM	66.317

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]
4.89			-4.45		-0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.739
r_dihedral_angle_4_deg	18.138
r_dihedral_angle_3_deg	16.955
r_dihedral_angle_1_deg	6.51
r_long_range_B_refined	4.802
r_long_range_B_other	4.801
r_mcangle_it	2.575
r_mcangle_other	2.575
r_scangle_other	2.303
r_mcbond_it	1.446

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.739
r_dihedral_angle_4_deg	18.138
r_dihedral_angle_3_deg	16.955
r_dihedral_angle_1_deg	6.51
r_long_range_B_refined	4.802
r_long_range_B_other	4.801
r_mcangle_it	2.575
r_mcangle_other	2.575
r_scangle_other	2.303
r_mcbond_it	1.446
r_mcbond_other	1.446
r_angle_refined_deg	1.282
r_scbond_it	1.275
r_scbond_other	1.275
r_angle_other_deg	1.132
r_chiral_restr	0.044
r_gen_planes_refined	0.004
r_bond_refined_d	0.003
r_bond_other_d	0.003
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