2V3O

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.81	56

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	OSMIC MAXFLUX	1999-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR571

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	1.79	50	87.5	0.08	25.6	2.58		29953			23.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.79	1.9	78.7		0.33	8.3	2.7

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	OTHER	THROUGHOUT	NONE	1.79	71.07	27191	1454	85.3	0.178	0.176	0.212	RANDOM	25.79

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]
-0.28		-0.46	-1.59		1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.21
r_dihedral_angle_3_deg	12.73
r_dihedral_angle_4_deg	11.907
r_dihedral_angle_1_deg	6.144
r_scangle_it	2.565
r_scbond_it	1.728
r_angle_refined_deg	1.437
r_mcangle_it	1.044
r_mcbond_it	0.622
r_symmetry_hbond_refined	0.325

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.21
r_dihedral_angle_3_deg	12.73
r_dihedral_angle_4_deg	11.907
r_dihedral_angle_1_deg	6.144
r_scangle_it	2.565
r_scbond_it	1.728
r_angle_refined_deg	1.437
r_mcangle_it	1.044
r_mcbond_it	0.622
r_symmetry_hbond_refined	0.325
r_nbtor_refined	0.312
r_symmetry_vdw_refined	0.215
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.177
r_chiral_restr	0.095
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded