Experiment: 5Y2F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	0.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
4.97	72.47

Symmetry
Space Group	P 41 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	RAYONIX MX-300		2016-08-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97857	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	2.53	114.85	98.7	0.137	30.8	42.7		24828

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.53	2.66	100			41.9

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	2.53	114.85	23520	1261	98.71	0.17724	0.17505	0.21664	RANDOM	69.863

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.347
r_dihedral_angle_4_deg	18.681
r_dihedral_angle_3_deg	14.924
r_long_range_B_other	13.005
r_long_range_B_refined	12.941
r_scangle_other	8.344
r_mcangle_it	6.958
r_mcangle_other	6.958
r_dihedral_angle_1_deg	5.846
r_scbond_it	5.217

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.347
r_dihedral_angle_4_deg	18.681
r_dihedral_angle_3_deg	14.924
r_long_range_B_other	13.005
r_long_range_B_refined	12.941
r_scangle_other	8.344
r_mcangle_it	6.958
r_mcangle_other	6.958
r_dihedral_angle_1_deg	5.846
r_scbond_it	5.217
r_scbond_other	5.212
r_mcbond_it	4.401
r_mcbond_other	4.401
r_angle_refined_deg	1.576
r_angle_other_deg	0.99
r_chiral_restr	0.081
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded