5TI0 | pdb_00005ti0

Crystal Structure of 2-Hydroxycyclohepta-2,4,6-triene-1-thione bound to human carbonic anhydrase 2 L198G


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3KS3 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8291Ammonium Sulfate, Tris, pH 8.0 VAPOR DIFFUSION, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.0640.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.123α = 90
b = 41.136β = 104.44
c = 71.865γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBRUKER SMART 60002015-08-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEENRAF-NONIUS FR5911.5478

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.469.5999.80.048914.186.3246899
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.4294.50.58223.31663

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3KS31.424042962226199.940.164320.162720.170.195740.21RANDOM13.294
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]
0.07-0.07-0.040.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.752
r_dihedral_angle_4_deg23.57
r_dihedral_angle_3_deg13.238
r_dihedral_angle_1_deg7.345
r_long_range_B_refined4.951
r_long_range_B_other4.951
r_scangle_other3.917
r_scbond_it2.576
r_scbond_other2.575
r_angle_refined_deg2.325
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.752
r_dihedral_angle_4_deg23.57
r_dihedral_angle_3_deg13.238
r_dihedral_angle_1_deg7.345
r_long_range_B_refined4.951
r_long_range_B_other4.951
r_scangle_other3.917
r_scbond_it2.576
r_scbond_other2.575
r_angle_refined_deg2.325
r_mcangle_other2.191
r_mcangle_it2.188
r_angle_other_deg1.52
r_mcbond_it1.516
r_mcbond_other1.439
r_chiral_restr0.152
r_bond_refined_d0.024
r_gen_planes_refined0.014
r_bond_other_d0.003
r_gen_planes_other0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2045
Nucleic Acid Atoms
Solvent Atoms195
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
APEXdata collection
PHASERphasing