6SCE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% PEG 3350, 0.2 M sodium citrate, 0.1 M bis-Tris propane, pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
3.15	61.01

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 PILATUS 6M-F		2018-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9159	Diamond	I04-1

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	1.82	59.7	100	0.07	0.999	18	13.3		78941

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	1.83	1.86	100		1.43	0.755	2	13.4

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	SAD	THROUGHOUT	1.83	59.7	74943	3921	99.95	0.17813	0.1765	0.20944	RANDOM	41.802

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]
-1.1			-1.14		2.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.827
r_dihedral_angle_4_deg	15.044
r_dihedral_angle_3_deg	12.314
r_long_range_B_refined	6.711
r_long_range_B_other	6.711
r_dihedral_angle_1_deg	5.737
r_scangle_other	4.73
r_mcangle_it	3.461
r_mcangle_other	3.46
r_scbond_it	3.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.827
r_dihedral_angle_4_deg	15.044
r_dihedral_angle_3_deg	12.314
r_long_range_B_refined	6.711
r_long_range_B_other	6.711
r_dihedral_angle_1_deg	5.737
r_scangle_other	4.73
r_mcangle_it	3.461
r_mcangle_other	3.46
r_scbond_it	3.03
r_scbond_other	3.03
r_mcbond_it	2.458
r_mcbond_other	2.457
r_angle_refined_deg	1.422
r_angle_other_deg	0.786
r_chiral_restr	0.088
r_bond_refined_d	0.01
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