Experiment: 8QZF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289	(0.2 M magnesium chloride hexahydrate, 0.1 M Tris-HCl pH 8.5, 30% PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.18

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	PIXEL	DECTRIS EIGER X 9M		2023-09-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.99989	Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.8	45.31	96.8	0.10400000000000001	0.13	0.992	7.13	5		188959

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.85			0.89	1.153	0.301

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	1.8	45.31	92649	4831	99.06	0.16165	0.15985	0.19627	RANDOM	28.644

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]
-0.62		-0.15	0.05		0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.225
r_long_range_B_refined	7.144
r_long_range_B_other	7.116
r_dihedral_angle_1_deg	6.56
r_scangle_other	6.059
r_dihedral_angle_2_deg	5.135
r_scbond_it	3.935
r_scbond_other	3.934
r_mcangle_it	3.408
r_mcangle_other	3.408

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.225
r_long_range_B_refined	7.144
r_long_range_B_other	7.116
r_dihedral_angle_1_deg	6.56
r_scangle_other	6.059
r_dihedral_angle_2_deg	5.135
r_scbond_it	3.935
r_scbond_other	3.934
r_mcangle_it	3.408
r_mcangle_other	3.408
r_mcbond_it	2.552
r_mcbond_other	2.542
r_angle_refined_deg	1.584
r_angle_other_deg	0.52
r_chiral_restr	0.08
r_bond_refined_d	0.009
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	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