8RNS | pdb_00008rns

Human Carbonic Anhydrase XII mimic in complex with biguanide derivative inhibitor 1-carbamimidamido-N-[(4 sulfamoylphenyl)methyl]methanimidamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2961 M sodium citrate, 50 mM Tris-HCl (pH 7.5)
Crystal Properties
Matthews coefficientSolvent content
2.0640.23

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.98α = 90
b = 41.33β = 103.87
c = 71.81γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2023-09-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 11.2C1.0001ELETTRA11.2C

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
11.140.898.20.070.080.9990000000000001125.985727
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)
11.141.16901.3511.5470.3681.14.3

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 SYNTHESISTHROUGHOUT1.1440.7981295435398.150.142520.141490.14980.161390.165RANDOM14.926
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]
0.140.24-0.450.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.12
r_long_range_B_refined13.286
r_long_range_B_other12.247
r_dihedral_angle_3_deg12.12
r_scangle_other8.921
r_dihedral_angle_1_deg6.98
r_mcangle_other6.829
r_mcangle_it6.819
r_scbond_other6.393
r_scbond_it6.39
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg26.12
r_long_range_B_refined13.286
r_long_range_B_other12.247
r_dihedral_angle_3_deg12.12
r_scangle_other8.921
r_dihedral_angle_1_deg6.98
r_mcangle_other6.829
r_mcangle_it6.819
r_scbond_other6.393
r_scbond_it6.39
r_mcbond_it4.864
r_mcbond_other4.785
r_rigid_bond_restr3.917
r_angle_refined_deg1.766
r_angle_other_deg0.644
r_chiral_restr0.097
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 Atoms2023
Nucleic Acid Atoms
Solvent Atoms241
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
XDSdata reduction
REFMACphasing