Experiment: 6FET

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	24% PEG 3350, 30% Ethylene Glycol, 0.1 M HEPES

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.73

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	CRL	2017-02-08	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	1.88	55.35	100	0.085	0.092	0.035	0.999	13.7	6.7		141825

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	1.88	1.93	100		1.727	1.875	0.726	0.498	1.2	6.6

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	FOURIER SYNTHESIS	THROUGHOUT	1.88	55.35	134495	7234	99.92	0.17291	0.17148	0.19932	RANDOM	40.058

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]
-0.1			-1.89		1.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.927
r_dihedral_angle_4_deg	19.254
r_dihedral_angle_3_deg	13.597
r_long_range_B_refined	8.128
r_long_range_B_other	8.128
r_scangle_other	7.006
r_scbond_it	5.126
r_scbond_other	5.126
r_dihedral_angle_1_deg	5.073
r_mcangle_it	4.344

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.927
r_dihedral_angle_4_deg	19.254
r_dihedral_angle_3_deg	13.597
r_long_range_B_refined	8.128
r_long_range_B_other	8.128
r_scangle_other	7.006
r_scbond_it	5.126
r_scbond_other	5.126
r_dihedral_angle_1_deg	5.073
r_mcangle_it	4.344
r_mcangle_other	4.344
r_mcbond_it	3.466
r_mcbond_other	3.466
r_angle_refined_deg	1.881
r_angle_other_deg	1.088
r_chiral_restr	0.112
r_bond_refined_d	0.018
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded