5T75

Human carbonic anhydrase II G132C_C206S double mutant in complex with SA-2


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2VVA 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52933 M (NH4)2SO4, 50 mM Tris-HCl
Crystal Properties
Matthews coefficientSolvent content
2.1141.69

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.53α = 90
b = 41.48β = 104.25
c = 72.34γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2015-03-07MSINGLE 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
11.51595.90.0710.52.937834
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)
11.51.692.20.5472.2

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2VVA1.51535921189196.680.146370.144870.17502RANDOM16.683
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]
-0.330.34-0.30.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.537
r_sphericity_free20.106
r_dihedral_angle_4_deg16.963
r_dihedral_angle_3_deg11.684
r_dihedral_angle_1_deg6.407
r_sphericity_bonded5.329
r_long_range_B_refined2.15
r_long_range_B_other1.851
r_scangle_other1.295
r_angle_refined_deg1.287
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.537
r_sphericity_free20.106
r_dihedral_angle_4_deg16.963
r_dihedral_angle_3_deg11.684
r_dihedral_angle_1_deg6.407
r_sphericity_bonded5.329
r_long_range_B_refined2.15
r_long_range_B_other1.851
r_scangle_other1.295
r_angle_refined_deg1.287
r_scbond_other1.284
r_scbond_it1.283
r_angle_other_deg1.267
r_mcangle_other1.203
r_mcangle_it1.197
r_rigid_bond_restr1.076
r_mcbond_it0.959
r_mcbond_other0.945
r_chiral_restr0.13
r_bond_refined_d0.008
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2051
Nucleic Acid Atoms
Solvent Atoms250
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing