4KNJ

Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52912.2M sodium malonate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.139.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.988α = 90
b = 40.914β = 104.14
c = 71.339γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR555 FLAT PANELDetector swing-out angle up to 30 degrees2011-11-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X110.815EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
1230.2694.30.116.73.91509821.207
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)
122.1192.50.3170.3170.390.191.43.82135

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3HLJ230.261507715077146593.630.1710.1710.1640.228RANDOM18.888
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]
-0.18-0.07-1.241.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.104
r_dihedral_angle_4_deg18.919
r_dihedral_angle_3_deg16.409
r_dihedral_angle_1_deg7.767
r_scangle_it4.243
r_scbond_it2.872
r_angle_refined_deg1.94
r_mcangle_it1.833
r_mcbond_it1.119
r_nbtor_refined0.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.104
r_dihedral_angle_4_deg18.919
r_dihedral_angle_3_deg16.409
r_dihedral_angle_1_deg7.767
r_scangle_it4.243
r_scbond_it2.872
r_angle_refined_deg1.94
r_mcangle_it1.833
r_mcbond_it1.119
r_nbtor_refined0.313
r_symmetry_vdw_refined0.253
r_symmetry_hbond_refined0.251
r_nbd_refined0.225
r_xyhbond_nbd_refined0.16
r_chiral_restr0.138
r_metal_ion_refined0.067
r_bond_refined_d0.023
r_gen_planes_refined0.01
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2049
Nucleic Acid Atoms
Solvent Atoms156
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PDB_EXTRACTdata extraction
DNAdata collection
MOLREPphasing