5VF2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	MES 6.5, Magnesium sulphate (1.5 M), potassium sodium tartrate tetrahydrate (0.1M).

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.72

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	173.15	CCD	MARMOSAIC 225 mm CCD		2014-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.97856	ESRF	BM14

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.549	50	99.4	39.67	5.5		41534

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	FOURIER SYNTHESIS	THROUGHOUT	5I4F	1.55	35.11	37096	4100	99.43	0.15561	0.15284	0.18039	RANDOM	26.12

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]
0.46	0.23		0.46		-1.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.53
r_dihedral_angle_4_deg	13.792
r_dihedral_angle_3_deg	11.22
r_dihedral_angle_1_deg	9.22
r_long_range_B_refined	6.527
r_long_range_B_other	6.245
r_scangle_other	2.263
r_mcangle_it	1.766
r_mcangle_other	1.766
r_angle_refined_deg	1.714

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.53
r_dihedral_angle_4_deg	13.792
r_dihedral_angle_3_deg	11.22
r_dihedral_angle_1_deg	9.22
r_long_range_B_refined	6.527
r_long_range_B_other	6.245
r_scangle_other	2.263
r_mcangle_it	1.766
r_mcangle_other	1.766
r_angle_refined_deg	1.714
r_scbond_it	1.449
r_scbond_other	1.449
r_mcbond_it	1.047
r_mcbond_other	1.047
r_angle_other_deg	0.954
r_chiral_restr	0.104
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
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