6GI1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		294	PEG MME 2000, Sodium acetate, potassium nitrate

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.45

Symmetry
Space Group	P 21 21 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 PILATUS3 6M		2017-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.9686	Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.66	58.55	100	0.1291	0.998	11.6	12.61		70084

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.66	1.69	99.9		1.9	0.525	1.1	7.3

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	1.66	58.55	66478	3528	99.97	0.17634	0.17484	0.20497	RANDOM	37.02

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]
2.28			0.16		-2.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.773
r_dihedral_angle_4_deg	16.84
r_dihedral_angle_3_deg	13.871
r_long_range_B_other	8.999
r_long_range_B_refined	8.996
r_scangle_other	7.534
r_dihedral_angle_1_deg	6.514
r_scbond_other	5.139
r_scbond_it	5.138
r_mcangle_it	4.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.773
r_dihedral_angle_4_deg	16.84
r_dihedral_angle_3_deg	13.871
r_long_range_B_other	8.999
r_long_range_B_refined	8.996
r_scangle_other	7.534
r_dihedral_angle_1_deg	6.514
r_scbond_other	5.139
r_scbond_it	5.138
r_mcangle_it	4.95
r_mcangle_other	4.949
r_mcbond_it	3.709
r_mcbond_other	3.704
r_angle_refined_deg	1.34
r_angle_other_deg	0.768
r_chiral_restr	0.197
r_bond_refined_d	0.012
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