7GOH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.14	298	25% PEG 3350, 0.1M Tris, 0.2M Ammonium acetate

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.89

Symmetry
Space Group	P 21 21 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		2023-01-26		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92124	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	1.52	62.56	99.7	0.121	0.126	0.035	0.998	7.2	12.9		62010

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	1.52	1.55		93.5	2.362	2.487	0.768	0.423		10.3

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	1.52	57.68	56445	2860	95.56	0.20177	0.2007	0.22241	RANDOM	26.859

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			0.58		0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.595
r_dihedral_angle_4_deg	15.273
r_dihedral_angle_3_deg	15.051
r_dihedral_angle_1_deg	7.491
r_long_range_B_refined	7.305
r_long_range_B_other	7.177
r_scangle_other	4.76
r_mcangle_other	3.314
r_mcangle_it	3.313
r_scbond_it	2.966

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.595
r_dihedral_angle_4_deg	15.273
r_dihedral_angle_3_deg	15.051
r_dihedral_angle_1_deg	7.491
r_long_range_B_refined	7.305
r_long_range_B_other	7.177
r_scangle_other	4.76
r_mcangle_other	3.314
r_mcangle_it	3.313
r_scbond_it	2.966
r_scbond_other	2.965
r_mcbond_other	2.192
r_mcbond_it	2.188
r_angle_refined_deg	1.563
r_angle_other_deg	1.335
r_chiral_restr	0.076
r_bond_refined_d	0.009
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