Experiment: 5T3F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4	293	25% (w/v) PEG3350 and 50mM citrate buffer pH 4.0.

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.85

Symmetry
Space Group	P 43 21 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 300 mm CCD		2016-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	0.979	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	1.45	50	99.9	0.054	0.95	42.9	13.7		20664

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	1.45	1.5	99.9		1.3	0.76	2.1	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	1.45	33.6	19073	954	97.07	0.13592	0.13365	0.18354	RANDOM	18.683

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]
0.01			0.01		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.454
r_sphericity_free	32.322
r_dihedral_angle_4_deg	14.423
r_dihedral_angle_3_deg	11.909
r_sphericity_bonded	10.746
r_dihedral_angle_1_deg	6.05
r_scangle_other	4.645
r_long_range_B_refined	4.56
r_long_range_B_other	4.342
r_scbond_it	4.006

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.454
r_sphericity_free	32.322
r_dihedral_angle_4_deg	14.423
r_dihedral_angle_3_deg	11.909
r_sphericity_bonded	10.746
r_dihedral_angle_1_deg	6.05
r_scangle_other	4.645
r_long_range_B_refined	4.56
r_long_range_B_other	4.342
r_scbond_it	4.006
r_scbond_other	4.005
r_mcangle_it	2.677
r_mcangle_other	2.676
r_mcbond_it	2.207
r_mcbond_other	2.196
r_rigid_bond_restr	1.503
r_angle_refined_deg	1.388
r_angle_other_deg	1.078
r_chiral_restr	0.094
r_gen_planes_refined	0.024
r_gen_planes_other	0.017
r_bond_refined_d	0.011
r_bond_other_d	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