Experiment: 5YVO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	288	2 M Ammonium sulfate, 100 mM Sodium Acetate

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.58

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	80	CCD	ADSC QUANTUM 315r		2016-10-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSRRC BEAMLINE BL13B1	1	NSRRC	BL13B1

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	1.799	20	99.9	33.77	11		24942

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	1.799	1.83

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	1.8	20	22672	1161	95.51	0.16735	0.16554	0.20319	RANDOM	23.148

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		0.01		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.449
r_dihedral_angle_4_deg	23.244
r_dihedral_angle_3_deg	13.575
r_long_range_B_refined	7.747
r_long_range_B_other	7.663
r_scangle_other	6.197
r_dihedral_angle_1_deg	6.112
r_scbond_it	4.209
r_scbond_other	4.201
r_mcangle_it	3.394

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.449
r_dihedral_angle_4_deg	23.244
r_dihedral_angle_3_deg	13.575
r_long_range_B_refined	7.747
r_long_range_B_other	7.663
r_scangle_other	6.197
r_dihedral_angle_1_deg	6.112
r_scbond_it	4.209
r_scbond_other	4.201
r_mcangle_it	3.394
r_mcangle_other	3.394
r_angle_other_deg	2.415
r_mcbond_other	2.413
r_mcbond_it	2.412
r_angle_refined_deg	1.116
r_chiral_restr	0.07
r_gen_planes_refined	0.011
r_bond_refined_d	0.007
r_gen_planes_other	0.004
r_bond_other_d	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