Experiment: 8CQI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5E8M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1 M MES pH 5.5, 0.1M magnesium chloride, 18% PEG 3,350

Crystal Properties
Matthews coefficient	Solvent content
2.53	51.32

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	100	PIXEL	DECTRIS EIGER X 16M		2022-04-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.1	46.61	99.7	0.99	10.8	6.4		30450

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.16	100		0.42

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	2.1	46.61	28924	1499	99.62	0.20141	0.19878	0.25256	RANDOM	41.776

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]
3.8		1.24	-3.01		-1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.106
r_dihedral_angle_1_deg	6.947
r_long_range_B_refined	6.835
r_long_range_B_other	6.814
r_scangle_other	5.286
r_mcangle_it	5.278
r_mcangle_other	5.277
r_dihedral_angle_2_deg	4.581
r_mcbond_it	3.782
r_mcbond_other	3.771

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	16.106
r_dihedral_angle_1_deg	6.947
r_long_range_B_refined	6.835
r_long_range_B_other	6.814
r_scangle_other	5.286
r_mcangle_it	5.278
r_mcangle_other	5.277
r_dihedral_angle_2_deg	4.581
r_mcbond_it	3.782
r_mcbond_other	3.771
r_scbond_it	3.637
r_scbond_other	3.637
r_angle_refined_deg	1.484
r_angle_other_deg	0.47
r_chiral_restr	0.062
r_bond_refined_d	0.007
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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