9H0V | pdb_00009h0v

Human Carbonic Anhydrase II in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3HS4 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82961.5 M sodium citrate, 20 mM Tris-HCl
Crystal Properties
Matthews coefficientSolvent content
2.0941.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.43α = 90
b = 41.26β = 104.72
c = 72.47γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2024-05-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 11.2C0.9718ELETTRA11.2C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)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
11.435.5690.30.040.0440.99924.26.243258
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.41.420.20.2160.9818.6

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.435.5641121213690.040.101530.099620.12540.138130.1493RANDOM12.947
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]
-0.42-0.310.350.2
RMS Deviations
KeyRefinement Restraint Deviation
r_long_range_B_refined16.747
r_long_range_B_other14.207
r_dihedral_angle_3_deg11.802
r_scangle_other8.193
r_dihedral_angle_2_deg7.391
r_dihedral_angle_1_deg7.004
r_scbond_it5.809
r_scbond_other5.807
r_mcangle_other5.616
r_mcangle_it5.606
RMS Deviations
KeyRefinement Restraint Deviation
r_long_range_B_refined16.747
r_long_range_B_other14.207
r_dihedral_angle_3_deg11.802
r_scangle_other8.193
r_dihedral_angle_2_deg7.391
r_dihedral_angle_1_deg7.004
r_scbond_it5.809
r_scbond_other5.807
r_mcangle_other5.616
r_mcangle_it5.606
r_mcbond_it3.884
r_mcbond_other3.827
r_rigid_bond_restr3.752
r_angle_refined_deg1.926
r_angle_other_deg0.715
r_chiral_restr0.111
r_bond_refined_d0.011
r_gen_planes_refined0.011
r_gen_planes_other0.003
r_bond_other_d0.001
r_dihedral_angle_4_deg
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2102
Nucleic Acid Atoms
Solvent Atoms422
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
XDSdata reduction
REFMACphasing