Experiment: 2VG0

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
1.92	43.67

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	100	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	1.7	27	100	0.01	25	7.5		46922

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	1.8	1.9	100

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	1.7	26.61	46921	2505	100	0.176	0.173	0.215	RANDOM	24.38

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]
-0.15			0.07		0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.233
r_dihedral_angle_4_deg	16.752
r_dihedral_angle_3_deg	12.795
r_dihedral_angle_1_deg	4.929
r_scangle_it	3.614
r_scbond_it	2.435
r_mcangle_it	1.576
r_mcbond_it	1.356
r_angle_refined_deg	1.245
r_angle_other_deg	0.857

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.233
r_dihedral_angle_4_deg	16.752
r_dihedral_angle_3_deg	12.795
r_dihedral_angle_1_deg	4.929
r_scangle_it	3.614
r_scbond_it	2.435
r_mcangle_it	1.576
r_mcbond_it	1.356
r_angle_refined_deg	1.245
r_angle_other_deg	0.857
r_symmetry_vdw_refined	0.361
r_symmetry_vdw_other	0.323
r_nbd_refined	0.217
r_symmetry_hbond_refined	0.214
r_nbd_other	0.207
r_nbtor_refined	0.183
r_xyhbond_nbd_refined	0.149
r_nbtor_other	0.086
r_chiral_restr	0.072
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.004
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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