6QQ1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	284	0.1M HEPES (pH7.5), 20% PEG 3350, 0.2 M Sodium citrate

Crystal Properties
Matthews coefficient	Solvent content
2.73	55

Symmetry
Space Group	H 3

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 PILATUS3 6M	mirrors	2018-04-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97624	Diamond	I03

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	1.61	65.15	95	0.113	0.1278	0.055	0.997	9.3	5.2		58770			19.2

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	1.61	1.64	62.5		1.14	0.56	0.552	1.4	5.2

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	1.75	65.1	50094	2716	98.94	0.1378	0.13636	0.16333	RANDOM	20.204

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]
-0.04	-0.02		-0.04		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.155
r_dihedral_angle_4_deg	20.129
r_dihedral_angle_3_deg	13.293
r_dihedral_angle_1_deg	7.079
r_long_range_B_refined	6.028
r_long_range_B_other	5.514
r_scangle_other	3.924
r_scbond_it	2.589
r_scbond_other	2.589
r_mcangle_it	2.188

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.155
r_dihedral_angle_4_deg	20.129
r_dihedral_angle_3_deg	13.293
r_dihedral_angle_1_deg	7.079
r_long_range_B_refined	6.028
r_long_range_B_other	5.514
r_scangle_other	3.924
r_scbond_it	2.589
r_scbond_other	2.589
r_mcangle_it	2.188
r_mcangle_other	2.187
r_angle_refined_deg	1.668
r_mcbond_it	1.579
r_mcbond_other	1.574
r_angle_other_deg	1.453
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_gen_planes_refined	0.011
r_gen_planes_other	0.006
r_bond_other_d	0.002
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