Experiment: 2VG1

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
1.93	35.79

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				M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF		ESRF	ID29

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	60	100	0.06	15.7	3.9		50127

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	1.7	1.8	100		0.52	2.4

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	51.64	47540	2547	99.4	0.188	0.186	0.222	RANDOM	23.57

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]
-0.16			0.03		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.397
r_dihedral_angle_4_deg	13.729
r_dihedral_angle_3_deg	11.554
r_dihedral_angle_1_deg	4.797
r_scangle_it	2.753
r_scbond_it	1.904
r_angle_refined_deg	1.128
r_mcangle_it	1.071
r_mcbond_it	0.905
r_angle_other_deg	0.826

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.397
r_dihedral_angle_4_deg	13.729
r_dihedral_angle_3_deg	11.554
r_dihedral_angle_1_deg	4.797
r_scangle_it	2.753
r_scbond_it	1.904
r_angle_refined_deg	1.128
r_mcangle_it	1.071
r_mcbond_it	0.905
r_angle_other_deg	0.826
r_symmetry_vdw_other	0.301
r_nbd_refined	0.212
r_nbd_other	0.191
r_nbtor_refined	0.177
r_symmetry_vdw_refined	0.159
r_xyhbond_nbd_refined	0.135
r_symmetry_hbond_refined	0.135
r_nbtor_other	0.081
r_chiral_restr	0.065
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.002
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