5DVI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.8	295	0.1 M phosphate citrate buffer, 2 M ammonium sulphate

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.79

Symmetry
Space Group	P 21 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 225 mm CCD		2014-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.9763	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	1.25	44.39	99.7	16.41	6.24		224933

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	1.25	1.35	99.2		2.71	5.47

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.25	40.76	213608	11245	99.68	0.12339	0.1219	0.15153	RANDOM	23.264

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]
0.95			-0.89		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.352
r_dihedral_angle_2_deg	34.255
r_dihedral_angle_4_deg	22.164
r_sphericity_bonded	17.349
r_dihedral_angle_3_deg	11.744
r_dihedral_angle_1_deg	5.667
r_long_range_B_refined	5.464
r_long_range_B_other	4.757
r_scangle_other	4.228
r_scbond_it	3.603

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	35.352
r_dihedral_angle_2_deg	34.255
r_dihedral_angle_4_deg	22.164
r_sphericity_bonded	17.349
r_dihedral_angle_3_deg	11.744
r_dihedral_angle_1_deg	5.667
r_long_range_B_refined	5.464
r_long_range_B_other	4.757
r_scangle_other	4.228
r_scbond_it	3.603
r_scbond_other	3.585
r_mcangle_other	3.222
r_mcangle_it	3.22
r_rigid_bond_restr	3.184
r_mcbond_it	2.737
r_mcbond_other	2.721
r_angle_refined_deg	1.599
r_angle_other_deg	0.871
r_chiral_restr	0.101
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
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