2VC9

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.84	56.38

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113.15					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	2.36	19.83	90.7	0.13		3.27		42780		2

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	2.36	19.7	41573	2198	90.7	0.205	0.203	0.246	RANDOM	34.49

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]
1.06	0.53		1.06		-1.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.909
r_dihedral_angle_4_deg	18.012
r_dihedral_angle_3_deg	15.575
r_dihedral_angle_1_deg	5.915
r_scangle_it	1.759
r_angle_refined_deg	1.157
r_scbond_it	1.084
r_mcangle_it	0.702
r_mcbond_it	0.373
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.909
r_dihedral_angle_4_deg	18.012
r_dihedral_angle_3_deg	15.575
r_dihedral_angle_1_deg	5.915
r_scangle_it	1.759
r_angle_refined_deg	1.157
r_scbond_it	1.084
r_mcangle_it	0.702
r_mcbond_it	0.373
r_nbtor_refined	0.305
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.193
r_xyhbond_nbd_refined	0.155
r_symmetry_hbond_refined	0.096
r_chiral_restr	0.084
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
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