Experiment: 6E7E

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	295	0.2 M sodium acetate trihydrate, pH 8.0, 20% w/v PEG3350

Crystal Properties
Matthews coefficient	Solvent content
1.94	36.47

Symmetry
Space Group	P 1 21 1

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		2017-07-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.98	SSRL	BL9-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	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	1.12	15	91.3	0.055	47.9	7.3		52606			10.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.12	1.16	55		0.298	4.7

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	1.12	14.96	50533	2010	90.7	0.142	0.141	0.169	RANDOM	15.7

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]
0.61		-0.02	-0.49		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.385
r_dihedral_angle_4_deg	14.61
r_dihedral_angle_3_deg	12.34
r_dihedral_angle_1_deg	4.556
r_long_range_B_refined	3.523
r_long_range_B_other	3.043
r_scangle_other	2.734
r_scbond_it	2.271
r_scbond_other	2.269
r_rigid_bond_restr	2.189

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.385
r_dihedral_angle_4_deg	14.61
r_dihedral_angle_3_deg	12.34
r_dihedral_angle_1_deg	4.556
r_long_range_B_refined	3.523
r_long_range_B_other	3.043
r_scangle_other	2.734
r_scbond_it	2.271
r_scbond_other	2.269
r_rigid_bond_restr	2.189
r_mcangle_other	1.69
r_mcangle_it	1.688
r_angle_other_deg	1.671
r_angle_refined_deg	1.649
r_mcbond_it	1.239
r_mcbond_other	1.223
r_chiral_restr	0.096
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
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_sphericity_free
r_sphericity_bonded