Experiment: 6ESS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4	295	2.0 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.93

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 PILATUS 2M		2017-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.0000	SLS	X06DA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.91	46.3	99.6	0.082	10.2	11.2		12759

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	1.78	1.81	98		2.44	0.686	1.6

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		THROUGHOUT	1.91	46.3	11512	627	94.9	0.27806	0.2755	0.32697	RANDOM	32.164

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]
0.07			0.07		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.452
r_dihedral_angle_4_deg	22.532
r_dihedral_angle_3_deg	17.012
r_long_range_B_refined	7.918
r_dihedral_angle_1_deg	7.907
r_long_range_B_other	7.367
r_mcangle_it	4.881
r_mcangle_other	4.878
r_scangle_other	4.313
r_scbond_it	3.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.452
r_dihedral_angle_4_deg	22.532
r_dihedral_angle_3_deg	17.012
r_long_range_B_refined	7.918
r_dihedral_angle_1_deg	7.907
r_long_range_B_other	7.367
r_mcangle_it	4.881
r_mcangle_other	4.878
r_scangle_other	4.313
r_scbond_it	3.92
r_mcbond_it	3.139
r_mcbond_other	3.122
r_scbond_other	2.748
r_angle_refined_deg	2.628
r_angle_other_deg	1.054
r_chiral_restr	0.112
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
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