Experiment: 9GOX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	7 % v/v T-mate pH 7.0, 0.1 M HEPES pH 7.2, 20 % v/v PEG Smear Medium (BCS screen, Molecular Dimensions)

Crystal Properties
Matthews coefficient	Solvent content
3.52	65.11

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	PIXEL	DECTRIS EIGER2 X 16M		2022-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9999	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	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	1.84	71.27	77	0.136	0.136	0.143	12.2	11.4		73151			34.964

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.843	2.02	68.8		1.64		12.8

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.84	71.27	69483	3668	76.98	0.17616	0.17443	0.1816	0.20831	0.2123	RANDOM	34.964

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]
0.01			0.01		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.112
r_dihedral_angle_4_deg	19.447
r_dihedral_angle_3_deg	13.889
r_dihedral_angle_1_deg	7.599
r_long_range_B_refined	6.258
r_long_range_B_other	6.09
r_scangle_other	3.782
r_mcangle_it	2.874
r_mcangle_other	2.874
r_scbond_it	2.437

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.112
r_dihedral_angle_4_deg	19.447
r_dihedral_angle_3_deg	13.889
r_dihedral_angle_1_deg	7.599
r_long_range_B_refined	6.258
r_long_range_B_other	6.09
r_scangle_other	3.782
r_mcangle_it	2.874
r_mcangle_other	2.874
r_scbond_it	2.437
r_scbond_other	2.437
r_mcbond_it	1.856
r_mcbond_other	1.851
r_angle_refined_deg	1.426
r_angle_other_deg	1.216
r_chiral_restr	0.062
r_bond_refined_d	0.006
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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