Experiment: 5T3H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	20% (w/v) PEG8000, 200 mM ammonium sulfate, 100 mM citrate buffer pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.48

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	CCD	MARMOSAIC 300 mm CCD		2016-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	0.978	APS	22-BM

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	1.55	50	100	0.057	0.92	32.3	7.3		29719

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	1.55	1.61	100		1.32	0.62	1.7	7.3

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	1.55	33.52	26948	1336	95.25	0.13431	0.13187	0.18341	RANDOM	18.379

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]
-0.23			0.11		0.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.453
r_sphericity_free	29.42
r_dihedral_angle_4_deg	19.922
r_sphericity_bonded	12.172
r_dihedral_angle_3_deg	11.33
r_dihedral_angle_1_deg	6.435
r_long_range_B_refined	3.885
r_scbond_it	3.751
r_mcangle_it	2.662
r_mcbond_it	2.262

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.453
r_sphericity_free	29.42
r_dihedral_angle_4_deg	19.922
r_sphericity_bonded	12.172
r_dihedral_angle_3_deg	11.33
r_dihedral_angle_1_deg	6.435
r_long_range_B_refined	3.885
r_scbond_it	3.751
r_mcangle_it	2.662
r_mcbond_it	2.262
r_rigid_bond_restr	1.893
r_angle_refined_deg	1.354
r_chiral_restr	0.094
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other