2VNQ

Monoclinic form of IDI-1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.5pH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.2544.79

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.2α = 90
b = 69.1β = 100.3
c = 62.4γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM30AESRFBM30A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.220960.0717.82.5177754
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.491.40.276.52.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.233.51723293798.30.1970.1940.261RANDOM21.46
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
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.707
r_dihedral_angle_4_deg23.812
r_dihedral_angle_3_deg17.46
r_dihedral_angle_1_deg7.724
r_scangle_it4.591
r_scbond_it3.2
r_angle_refined_deg2.171
r_mcangle_it1.887
r_mcbond_it1.16
r_symmetry_hbond_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.707
r_dihedral_angle_4_deg23.812
r_dihedral_angle_3_deg17.46
r_dihedral_angle_1_deg7.724
r_scangle_it4.591
r_scbond_it3.2
r_angle_refined_deg2.171
r_mcangle_it1.887
r_mcbond_it1.16
r_symmetry_hbond_refined0.299
r_nbtor_refined0.298
r_nbd_refined0.226
r_xyhbond_nbd_refined0.181
r_symmetry_vdw_refined0.181
r_chiral_restr0.133
r_bond_refined_d0.027
r_gen_planes_refined0.01
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2821
Nucleic Acid Atoms
Solvent Atoms69
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling