3MYQ

Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HLJPDB entry 3HLJ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP291Crystallization buffer was 0.1M sodium BICINE, pH 9.0, 0.2 M ammonium sulfate, and 2M sodium malonate, pH 7.0 made from 1M sodium BICINE and 3.4M sodium malonate, vapor diffusion, sitting drop, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.0339.53

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.98α = 90
b = 40.91β = 104.34
c = 71.607γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-12-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X120.9443EMBL/DESY, HAMBURGX12

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
11.3528.84398.10.0570.05716.92.6517915080713.44955
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.351.42970.2290.2293.62.67244

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 DIFFRACTIONMRTHROUGHOUTPDB entry 3HLJ1.3525.1250792511397.780.1430.1390.181RANDOM16.232
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]
0.45-0.450.34-1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.484
r_dihedral_angle_4_deg25.261
r_sphericity_free14.339
r_dihedral_angle_3_deg12.782
r_sphericity_bonded9.659
r_dihedral_angle_1_deg6.864
r_scangle_it5.918
r_scbond_it4.476
r_mcangle_it3.554
r_rigid_bond_restr2.734
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.484
r_dihedral_angle_4_deg25.261
r_sphericity_free14.339
r_dihedral_angle_3_deg12.782
r_sphericity_bonded9.659
r_dihedral_angle_1_deg6.864
r_scangle_it5.918
r_scbond_it4.476
r_mcangle_it3.554
r_rigid_bond_restr2.734
r_mcbond_it2.557
r_angle_refined_deg2.187
r_chiral_restr0.302
r_bond_refined_d0.024
r_gen_planes_refined0.014
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2049
Nucleic Acid Atoms
Solvent Atoms253
Heterogen Atoms49

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PDB_EXTRACTdata extraction