Experiment: 2VZS

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.29

Symmetry
Space Group	P 1 21 1

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

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-002

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	1.85	20	99.9	0.09	8.1	4.1		153524		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	1.85	40	153524	8098	99.8	0.175	0.173	0.22	RANDOM	20.66

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]
-0.09		0.18	0.51		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.042
r_dihedral_angle_4_deg	19.152
r_dihedral_angle_3_deg	14.332
r_dihedral_angle_1_deg	10.449
r_scangle_it	3.29
r_scbond_it	2.339
r_angle_refined_deg	1.746
r_mcangle_it	1.304
r_mcbond_it	0.842
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.042
r_dihedral_angle_4_deg	19.152
r_dihedral_angle_3_deg	14.332
r_dihedral_angle_1_deg	10.449
r_scangle_it	3.29
r_scbond_it	2.339
r_angle_refined_deg	1.746
r_mcangle_it	1.304
r_mcbond_it	0.842
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.296
r_nbd_refined	0.218
r_symmetry_hbond_refined	0.192
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.136
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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