Experiment: 2VZV

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.66

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C		NSLS	X8C

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	2.7	20	91.8	0.12	15.4	7.7		47221		2

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	OTHER	THROUGHOUT	2.7	185.7	47221	2549	91.3	0.186	0.182	0.255	RANDOM	15.58

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			-0.58		0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.708
r_dihedral_angle_4_deg	19.624
r_dihedral_angle_3_deg	16.117
r_dihedral_angle_1_deg	6.129
r_scangle_it	1.505
r_angle_refined_deg	1.282
r_scbond_it	0.927
r_mcangle_it	0.707
r_symmetry_vdw_refined	0.601
r_mcbond_it	0.398

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.708
r_dihedral_angle_4_deg	19.624
r_dihedral_angle_3_deg	16.117
r_dihedral_angle_1_deg	6.129
r_scangle_it	1.505
r_angle_refined_deg	1.282
r_scbond_it	0.927
r_mcangle_it	0.707
r_symmetry_vdw_refined	0.601
r_mcbond_it	0.398
r_nbtor_refined	0.306
r_symmetry_hbond_refined	0.284
r_nbd_refined	0.205
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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