Experiment: 8CPI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6TSG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.6M ammonium sulfate, 0.1M tris 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.67	53.95

Symmetry
Space Group	P 43 21 2

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		2021-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00002	SLS	X06SA

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	2.1	46.38	100	0.045	0.049	0.014	1	23.5	11.8		20906

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	2.1	2.17			1.085	1.181	0.323	0.833		12.5

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	46.38	19784	1058	99.95	0.22522	0.22207	0.28219	RANDOM	69.197

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]
1.21			1.21		-2.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.45
r_dihedral_angle_4_deg	23.756
r_dihedral_angle_3_deg	16.116
r_long_range_B_other	7.869
r_long_range_B_refined	7.866
r_dihedral_angle_1_deg	7.553
r_scangle_other	5.506
r_mcangle_other	4.57
r_mcangle_it	4.569
r_scbond_it	3.593

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.45
r_dihedral_angle_4_deg	23.756
r_dihedral_angle_3_deg	16.116
r_long_range_B_other	7.869
r_long_range_B_refined	7.866
r_dihedral_angle_1_deg	7.553
r_scangle_other	5.506
r_mcangle_other	4.57
r_mcangle_it	4.569
r_scbond_it	3.593
r_scbond_other	3.591
r_mcbond_it	3.147
r_mcbond_other	3.146
r_angle_other_deg	1.181
r_angle_refined_deg	1.159
r_chiral_restr	0.059
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
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