6GI5

X-RAY DIFFRACTION

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

Crystal Properties
Matthews coefficient	Solvent content
4.8	74.38

Symmetry
Space Group	I 41 2 2

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		2017-01-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.96862	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	3.11	89.53	99.95	0.193	0.998	12.2	25.2		21976

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	3.11	3.16	97.01		1.0458	0.373	2.9	25.85

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	3.11	89.53	20163	1103	96.72	0.24379	0.24159	0.28496	RANDOM	103.487

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]
-0.56			-0.56		1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.766
r_long_range_B_refined	21.002
r_long_range_B_other	21.001
r_dihedral_angle_4_deg	20.154
r_dihedral_angle_3_deg	18.976
r_scangle_other	18.657
r_mcangle_it	17.193
r_mcangle_other	17.19
r_scbond_it	13.248
r_scbond_other	13.247

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.766
r_long_range_B_refined	21.002
r_long_range_B_other	21.001
r_dihedral_angle_4_deg	20.154
r_dihedral_angle_3_deg	18.976
r_scangle_other	18.657
r_mcangle_it	17.193
r_mcangle_other	17.19
r_scbond_it	13.248
r_scbond_other	13.247
r_mcbond_it	12.515
r_mcbond_other	12.513
r_dihedral_angle_1_deg	6.988
r_angle_refined_deg	1.112
r_angle_other_deg	0.703
r_chiral_restr	0.071
r_gen_planes_refined	0.015
r_bond_refined_d	0.014
r_gen_planes_other	0.002
r_bond_other_d	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