8RBP | pdb_00008rbp

Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-5-sulfamoylbenzamide


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP92910.1M Na-Bicine pH9, 2M Na-Malonate pH7, 0.2M Ammonium Sulfate
Crystal Properties
Matthews coefficientSolvent content
2.0640.32

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.122α = 90
b = 41.305β = 104.29
c = 72.116γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2014-01-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)0.97552PETRA III, EMBL c/o DESYP14 (MX2)

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.1569.8895.10.0490.0490.0590.02217.46.58117110.9
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.151.2175.20.2370.2960.1255.65.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.1569.8872991816094.920.120460.117680.13350.145720.1497RANDOM20.076
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]
0.270.25-0.420.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.786
r_dihedral_angle_4_deg23.985
r_dihedral_angle_3_deg12.242
r_rigid_bond_restr10.022
r_dihedral_angle_1_deg6.972
r_long_range_B_refined4.494
r_scbond_it4.081
r_mcangle_it2.429
r_mcbond_it2.208
r_angle_refined_deg1.857
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.786
r_dihedral_angle_4_deg23.985
r_dihedral_angle_3_deg12.242
r_rigid_bond_restr10.022
r_dihedral_angle_1_deg6.972
r_long_range_B_refined4.494
r_scbond_it4.081
r_mcangle_it2.429
r_mcbond_it2.208
r_angle_refined_deg1.857
r_chiral_restr0.116
r_bond_refined_d0.013
r_gen_planes_refined0.013
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2045
Nucleic Acid Atoms
Solvent Atoms311
Heterogen Atoms45

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing