4WW6

Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7291Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.25 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate
Crystal Properties
Matthews coefficientSolvent content
238.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.214α = 90
b = 41.026β = 104.29
c = 71.774γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2013-05-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)0.826606PETRA 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
11.0669.55495.40.0410.050.01917.96.61027171027178.784
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)
11.061.12830.350.350.430.172.25.812952

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 REPLACEMENTTHROUGHOUT3HLJ1.0640.911026971036395.170.1310.1280.151RANDOM15.737
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]
0.02-0.1-0.270.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.618
r_sphericity_free20.884
r_dihedral_angle_4_deg20.597
r_dihedral_angle_3_deg11.976
r_sphericity_bonded9.795
r_rigid_bond_restr8.835
r_dihedral_angle_1_deg7.167
r_angle_refined_deg2.417
r_chiral_restr0.162
r_bond_refined_d0.024
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.618
r_sphericity_free20.884
r_dihedral_angle_4_deg20.597
r_dihedral_angle_3_deg11.976
r_sphericity_bonded9.795
r_rigid_bond_restr8.835
r_dihedral_angle_1_deg7.167
r_angle_refined_deg2.417
r_chiral_restr0.162
r_bond_refined_d0.024
r_gen_planes_refined0.015
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2049
Nucleic Acid Atoms
Solvent Atoms268
Heterogen Atoms67

Software

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