6QQF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	6-9% NaCl, 0.1M Na Acetate pH4.8

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.83

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	293	PIXEL	DECTRIS PILATUS3 6M		2018-08-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.07	ESRF	ID29

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	1.95	39.51	99.6	0.997	10.45	6.7		9218			34.741

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	1.95	2	99.7		0.708	2.73	7.2

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		THROUGHOUT	1.95	39.51	8732	487	99.57	0.15675	0.15238	0.22987	RANDOM	33.034

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]
-0.21			-0.21		0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_other	84.997
r_long_range_B_other	83.461
r_long_range_B_refined	83.182
r_dihedral_angle_2_deg	30.269
r_dihedral_angle_4_deg	19.922
r_mcangle_other	18.57
r_mcangle_it	18.528
r_mcbond_it	18.045
r_mcbond_other	17.982
r_dihedral_angle_3_deg	12.668

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_other	84.997
r_long_range_B_other	83.461
r_long_range_B_refined	83.182
r_dihedral_angle_2_deg	30.269
r_dihedral_angle_4_deg	19.922
r_mcangle_other	18.57
r_mcangle_it	18.528
r_mcbond_it	18.045
r_mcbond_other	17.982
r_dihedral_angle_3_deg	12.668
r_dihedral_angle_1_deg	7.066
r_angle_refined_deg	1.426
r_angle_other_deg	1.398
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
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_scbond_it
r_scbond_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded