5BYI

Human carbonic anhydrase II with an azobenzene inhibitor (1d)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52933 M Ammoniumsulfate, 50 mM Tris, 2mM PCMB
Crystal Properties
Matthews coefficientSolvent content
2.140.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.05α = 90
b = 41.22β = 104.23
c = 71.93γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2012-12-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.153096.50.05617.34.28503682060
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)
11.151.2592.50.07810.6

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 DIFFRACTIONTHROUGHOUT1.151077957410396.590.173620.171390.18727RANDOM12.558
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]
0.140.18-0.250.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.24
r_sphericity_free26.907
r_dihedral_angle_4_deg18.161
r_dihedral_angle_3_deg11.709
r_sphericity_bonded11.272
r_dihedral_angle_1_deg6.392
r_long_range_B_refined2.814
r_rigid_bond_restr1.597
r_scbond_it1.537
r_angle_refined_deg1.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.24
r_sphericity_free26.907
r_dihedral_angle_4_deg18.161
r_dihedral_angle_3_deg11.709
r_sphericity_bonded11.272
r_dihedral_angle_1_deg6.392
r_long_range_B_refined2.814
r_rigid_bond_restr1.597
r_scbond_it1.537
r_angle_refined_deg1.39
r_mcangle_it1.296
r_mcbond_it1.009
r_chiral_restr0.095
r_bond_refined_d0.008
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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_it
r_scangle_other
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2049
Nucleic Acid Atoms
Solvent Atoms356
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
REFMACphasing