9GU7 | pdb_00009gu7

Human carbonic anhydrase II complexed with N-phenyl-2-(1H-tetrazol-5-yl)acetamide


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4FIK 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82951.5 M sodium citrate, 0.1 M Tris pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.1342.13

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.455α = 90
b = 41.681β = 104.603
c = 72.709γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2024-06-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 11.2C1.00ELETTRA11.2C

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
11.3535.8988.80.0430.0470.99922.65.848117
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)
11.351.3750.10.430.510.7882.83.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)Mean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTNONE1.3535.8947936241488.340.1240.12230.13450.1650.170116.28
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]
-0.8150.0550.2380.483
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.815
r_dihedral_angle_4_deg23.116
r_dihedral_angle_3_deg12.463
r_dihedral_angle_1_deg7.046
r_scangle_it6.538
r_scangle_other6.536
r_scbond_it6.019
r_scbond_other6.016
r_lrange_it4.793
r_lrange_other4.693
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.815
r_dihedral_angle_4_deg23.116
r_dihedral_angle_3_deg12.463
r_dihedral_angle_1_deg7.046
r_scangle_it6.538
r_scangle_other6.536
r_scbond_it6.019
r_scbond_other6.016
r_lrange_it4.793
r_lrange_other4.693
r_rigid_bond_restr4.553
r_mcangle_other3.11
r_mcangle_it3.01
r_mcbond_it2.717
r_mcbond_other2.416
r_angle_refined_deg1.952
r_angle_other_deg1.524
r_symmetry_nbd_refined0.34
r_nbd_refined0.239
r_nbd_other0.202
r_symmetry_nbd_other0.2
r_nbtor_refined0.177
r_symmetry_xyhbond_nbd_refined0.165
r_xyhbond_nbd_refined0.142
r_chiral_restr0.116
r_metal_ion_refined0.091
r_symmetry_nbtor_other0.087
r_bond_refined_d0.017
r_gen_planes_refined0.013
r_gen_planes_other0.003
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2056
Nucleic Acid Atoms
Solvent Atoms286
Heterogen Atoms20

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing