Experiment: 9GOY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	70% v/v MPD, 0.1M HEPES, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
3.01	59.16

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	80	PIXEL	DECTRIS EIGER2 X 16M		2022-09-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9998	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim 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	2.7	47.22	99.85	0.307	0.99	6.62	7		24595

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.8	99.64		2.88	3.32	0.44	0.72

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	2.7	47.22	24595	1295	99.85	0.24481	0.24304	0.2478	0.27926	0.2838	RANDOM	82.112

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]
1.71		4.22	-3.97		-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	10.545
r_dihedral_angle_1_deg	5.326
r_long_range_B_refined	2.729
r_long_range_B_other	2.682
r_dihedral_angle_2_deg	1.761
r_mcangle_it	1.439
r_mcangle_other	1.438
r_scangle_other	1.194
r_mcbond_it	0.821
r_mcbond_other	0.821

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	10.545
r_dihedral_angle_1_deg	5.326
r_long_range_B_refined	2.729
r_long_range_B_other	2.682
r_dihedral_angle_2_deg	1.761
r_mcangle_it	1.439
r_mcangle_other	1.438
r_scangle_other	1.194
r_mcbond_it	0.821
r_mcbond_other	0.821
r_scbond_it	0.669
r_scbond_other	0.669
r_angle_refined_deg	0.61
r_angle_other_deg	0.247
r_chiral_restr	0.03
r_bond_refined_d	0.002
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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