2WEG

Thermodynamic Optimisation of Carbonic Anhydrase Fragment Inhibitors


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
1.8532.84

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.432α = 90
b = 41.223β = 104.26
c = 72.038γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
11.141950.07103.33089021

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONOTHERTHROUGHOUTNONE1.126.6488639465195.20.1660.1650.183RANDOM12.47
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.625
r_dihedral_angle_4_deg22.99
r_dihedral_angle_3_deg14.024
r_dihedral_angle_1_deg7.071
r_scangle_it5.536
r_scbond_it4.017
r_mcangle_it2.621
r_angle_refined_deg2.614
r_mcbond_it1.849
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.625
r_dihedral_angle_4_deg22.99
r_dihedral_angle_3_deg14.024
r_dihedral_angle_1_deg7.071
r_scangle_it5.536
r_scbond_it4.017
r_mcangle_it2.621
r_angle_refined_deg2.614
r_mcbond_it1.849
r_nbtor_refined0.319
r_symmetry_vdw_refined0.279
r_nbd_refined0.276
r_symmetry_hbond_refined0.259
r_xyhbond_nbd_refined0.229
r_chiral_restr0.165
r_metal_ion_refined0.102
r_bond_refined_d0.034
r_gen_planes_refined0.016
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_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 Atoms2058
Nucleic Acid Atoms
Solvent Atoms287
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement