6YHA

Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4Q09 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP291Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate
Crystal Properties
Matthews coefficientSolvent content
238.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.846α = 90
b = 40.768β = 103.45
c = 70.369γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2013-05-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)0.976300PETRA III, EMBL c/o DESYP13 (MX1)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)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
11.2540.76898.80.0470.0630.034103.36327063270
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.251.3298.10.340.340.4530.24623.3

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 REPLACEMENTTHROUGHOUT4Q091.2539.2256853636698.690.13260.12830.1708RANDOM17.706
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]
-0.6-0.1-0.891.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.643
r_sphericity_free23.174
r_dihedral_angle_4_deg15.044
r_dihedral_angle_3_deg12.654
r_sphericity_bonded12.524
r_dihedral_angle_1_deg7.123
r_rigid_bond_restr5.486
r_angle_refined_deg2.135
r_chiral_restr0.138
r_gen_planes_refined0.015
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.643
r_sphericity_free23.174
r_dihedral_angle_4_deg15.044
r_dihedral_angle_3_deg12.654
r_sphericity_bonded12.524
r_dihedral_angle_1_deg7.123
r_rigid_bond_restr5.486
r_angle_refined_deg2.135
r_chiral_restr0.138
r_gen_planes_refined0.015
r_bond_refined_d0.014
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2019
Nucleic Acid Atoms
Solvent Atoms256
Heterogen Atoms56

Software

Software
Software NamePurpose
SCALAdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
MOLREPphasing
Cootmodel building