4Z8Z

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Trimethylamine N-oxide, 0.1 M Tris, 20% PEG2000

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.32

Symmetry
Space Group	H 3 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2014-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

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	2.55	30	99.9	0.06	51.7	9.2	14192	14192

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.55	2.59	100		0.61	4.2	9.4

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	2.55	30	13496	694	99.61	0.17745	0.17505	0.22171	RANDOM	64.527

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]
-2.02	-1.01		-2.02		6.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.91
r_dihedral_angle_3_deg	17.505
r_dihedral_angle_4_deg	16.9
r_dihedral_angle_1_deg	7.276
r_long_range_B_refined	5.327
r_long_range_B_other	5.323
r_scangle_other	3.922
r_mcangle_it	3.25
r_mcangle_other	3.249
r_scbond_it	2.493

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.91
r_dihedral_angle_3_deg	17.505
r_dihedral_angle_4_deg	16.9
r_dihedral_angle_1_deg	7.276
r_long_range_B_refined	5.327
r_long_range_B_other	5.323
r_scangle_other	3.922
r_mcangle_it	3.25
r_mcangle_other	3.249
r_scbond_it	2.493
r_scbond_other	2.493
r_mcbond_it	2.065
r_mcbond_other	2.064
r_angle_refined_deg	1.733
r_angle_other_deg	1.016
r_chiral_restr	0.098
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
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