6QPT

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	284	0.2 MgCl2, 20% P6000 in MES buffer pH 6.0

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.64

Symmetry
Space Group	C 2 2 21

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 EIGER X 16M	Mirrors	2018-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91587	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.89	83	99.9	0.21	0.09	0.99	5.3	6.75		159198			34.11

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	1.89	1.92	99.7		1.25	0.52	0.485	0.9	6.57

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	1.9	50.01	149138	7566	99.86	0.18048	0.17834	0.22377	RANDOM	26.74

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]
0.02			-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.116
r_dihedral_angle_4_deg	19.889
r_dihedral_angle_3_deg	13.391
r_dihedral_angle_1_deg	8.689
r_long_range_B_refined	4.53
r_long_range_B_other	4.53
r_angle_refined_deg	1.373
r_angle_other_deg	1.259
r_scangle_other	1.217
r_mcangle_it	1.042

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.116
r_dihedral_angle_4_deg	19.889
r_dihedral_angle_3_deg	13.391
r_dihedral_angle_1_deg	8.689
r_long_range_B_refined	4.53
r_long_range_B_other	4.53
r_angle_refined_deg	1.373
r_angle_other_deg	1.259
r_scangle_other	1.217
r_mcangle_it	1.042
r_mcangle_other	1.041
r_scbond_it	0.732
r_scbond_other	0.732
r_mcbond_it	0.616
r_mcbond_other	0.615
r_chiral_restr	0.056
r_bond_refined_d	0.006
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded