6FAR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5M17

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	292	3 M sodium acetate, pH 7.4

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.93

Symmetry
Space Group	I 4

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 PILATUS 6M		2017-07-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

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	1.3	76.81	99.5	0.054	0.057	0.02	0.999	14	7.5		96147			15.83

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.3	1.32	92.7		1.224	1.376	0.754	0.486		4.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	5M17	1.3	76.81	91334	4810	99.43	0.13537	0.13398	0.16168	RANDOM	20.958

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]
-0.52			-0.52		1.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.32
r_sphericity_free	25.562
r_dihedral_angle_4_deg	15.181
r_dihedral_angle_3_deg	13.061
r_sphericity_bonded	9.515
r_dihedral_angle_1_deg	5.813
r_long_range_B_refined	3.444
r_long_range_B_other	2.972
r_scangle_other	2.353
r_scbond_it	2.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.32
r_sphericity_free	25.562
r_dihedral_angle_4_deg	15.181
r_dihedral_angle_3_deg	13.061
r_sphericity_bonded	9.515
r_dihedral_angle_1_deg	5.813
r_long_range_B_refined	3.444
r_long_range_B_other	2.972
r_scangle_other	2.353
r_scbond_it	2.008
r_scbond_other	2.003
r_rigid_bond_restr	1.911
r_mcangle_it	1.844
r_mcangle_other	1.844
r_mcbond_it	1.541
r_angle_refined_deg	1.497
r_mcbond_other	1.492
r_angle_other_deg	1.008
r_chiral_restr	0.098
r_bond_refined_d	0.011
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	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