7GOC

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	49.77

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		2023-01-24		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	1.56	147.84	99.8	0.203	0.212	0.059	0.993	4.1	13.1		57234

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	1.56	1.59		96.6	2.759	2.897	0.872	0.121		11.1

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	1.56	73.89	42733	2263	78.61	0.22902	0.22696	0.26899	RANDOM	27.699

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]
-0.99			0.46		0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.819
r_dihedral_angle_4_deg	17.145
r_dihedral_angle_3_deg	14.718
r_dihedral_angle_1_deg	7.396
r_long_range_B_refined	6.97
r_long_range_B_other	6.403
r_scangle_other	3.534
r_mcangle_other	2.779
r_mcangle_it	2.778
r_scbond_it	2.147

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.819
r_dihedral_angle_4_deg	17.145
r_dihedral_angle_3_deg	14.718
r_dihedral_angle_1_deg	7.396
r_long_range_B_refined	6.97
r_long_range_B_other	6.403
r_scangle_other	3.534
r_mcangle_other	2.779
r_mcangle_it	2.778
r_scbond_it	2.147
r_scbond_other	2.146
r_mcbond_other	1.727
r_mcbond_it	1.715
r_angle_refined_deg	1.547
r_angle_other_deg	1.242
r_chiral_restr	0.065
r_bond_refined_d	0.006
r_gen_planes_refined	0.006
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