Experiment: 8PX1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris pH 8.5, 0.2 M NaCl and 25% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.73

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	80	PIXEL	DECTRIS PILATUS 12M		2017-03-09	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	2.1	49.93	77.31	0.1655	0.1693	0.03484	0.997	13.34	23		62053			36.18

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.175			1.796	0.3808	0.703	1.79

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	2.1	49.93	59075	2978	77.64	0.25387	0.25187	0.29317	RANDOM	42.995

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]
-2.8		-0.32	-3.71		5.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.383
r_dihedral_angle_3_deg	15.242
r_dihedral_angle_4_deg	12.944
r_long_range_B_other	10.63
r_long_range_B_refined	10.629
r_scangle_other	7.099
r_dihedral_angle_1_deg	5.751
r_mcangle_it	5.612
r_mcangle_other	5.612
r_scbond_it	4.509

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.383
r_dihedral_angle_3_deg	15.242
r_dihedral_angle_4_deg	12.944
r_long_range_B_other	10.63
r_long_range_B_refined	10.629
r_scangle_other	7.099
r_dihedral_angle_1_deg	5.751
r_mcangle_it	5.612
r_mcangle_other	5.612
r_scbond_it	4.509
r_scbond_other	4.509
r_mcbond_it	3.743
r_mcbond_other	3.74
r_angle_other_deg	1.372
r_angle_refined_deg	1.302
r_chiral_restr	0.059
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	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