Experiment: 8PXL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	Sodium formate Acetate buffer, pH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.23

Symmetry
Space Group	P 61 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		2017-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I23	1.378	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	1.6	85.08	98.9	0.06567	0.06753	0.01556	1	23.51	18		63940

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	1.6	1.657	95.69		0.467	0.76	16.1

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	1.6	85.08	60796	3150	98.93	0.17865	0.17741	0.20377	RANDOM	31.448

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]
-0.59	-0.3		-0.59		1.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.471
r_dihedral_angle_2_deg	6.599
r_dihedral_angle_1_deg	6.001
r_long_range_B_refined	6.001
r_long_range_B_other	5.936
r_scangle_other	4.05
r_scbond_it	2.558
r_scbond_other	2.558
r_mcangle_it	2.506
r_mcangle_other	2.505

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	12.471
r_dihedral_angle_2_deg	6.599
r_dihedral_angle_1_deg	6.001
r_long_range_B_refined	6.001
r_long_range_B_other	5.936
r_scangle_other	4.05
r_scbond_it	2.558
r_scbond_other	2.558
r_mcangle_it	2.506
r_mcangle_other	2.505
r_mcbond_it	1.653
r_mcbond_other	1.653
r_angle_refined_deg	1.181
r_angle_other_deg	0.403
r_chiral_restr	0.06
r_gen_planes_refined	0.006
r_bond_refined_d	0.004
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