Experiment: 8PXG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	3 M sodium chloride, 0.1 citric acid, pH 3.5

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.7

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	PIXEL	DECTRIS PILATUS 12M		2018-09-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I23	2.7552	Diamond	I23

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	1.8	54.47	95.25	0.09152	0.09247	0.01277	1	35.1	45.6		13199			21.71

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.864			0.9932	0.84	3.29

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	SAD	THROUGHOUT	1.8	54.47	12593	621	95.17	0.17462	0.17371	0.19375	RANDOM	25.058

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]
0.73			0.73		-1.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.346
r_dihedral_angle_1_deg	8.637
r_long_range_B_refined	8.513
r_long_range_B_other	8.472
r_dihedral_angle_2_deg	4.46
r_mcangle_it	3.435
r_mcangle_other	3.433
r_scangle_other	3.244
r_mcbond_it	1.926
r_mcbond_other	1.926

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	13.346
r_dihedral_angle_1_deg	8.637
r_long_range_B_refined	8.513
r_long_range_B_other	8.472
r_dihedral_angle_2_deg	4.46
r_mcangle_it	3.435
r_mcangle_other	3.433
r_scangle_other	3.244
r_mcbond_it	1.926
r_mcbond_other	1.926
r_scbond_it	1.924
r_scbond_other	1.922
r_angle_refined_deg	0.93
r_angle_other_deg	0.356
r_chiral_restr	0.052
r_gen_planes_refined	0.007
r_bond_refined_d	0.005
r_gen_planes_other	0.002
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