9GUO | pdb_00009guo

Human carbonic anhydrase II complexed with 2-(1H-tetrazol-5-yl)acetic acid


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82961.5 M sodium citrate, 0.1 M Tris pH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.1342.27

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.513α = 90
b = 41.808β = 104.561
c = 72.554γ = 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 11.2C1.00ELETTRA11.2C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.6535.95930.10.998116.227872
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)
11.651.681000.8070.9640.7292.26.5

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 REPLACEMENTNONE1.6535.9527388140991.3970.1710.16650.17420.24750.251819.175
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]
1.804-0.3021.268-2.568
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.196
r_dihedral_angle_4_deg21.224
r_dihedral_angle_3_deg15.373
r_rigid_bond_restr7.563
r_dihedral_angle_1_deg7.519
r_scangle_it5.232
r_scangle_other5.231
r_lrange_it5.049
r_lrange_other4.867
r_scbond_it4.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.196
r_dihedral_angle_4_deg21.224
r_dihedral_angle_3_deg15.373
r_rigid_bond_restr7.563
r_dihedral_angle_1_deg7.519
r_scangle_it5.232
r_scangle_other5.231
r_lrange_it5.049
r_lrange_other4.867
r_scbond_it4.27
r_scbond_other4.269
r_mcangle_other3.83
r_mcangle_it3.822
r_mcbond_it3.053
r_mcbond_other3.027
r_angle_refined_deg1.81
r_angle_other_deg1.381
r_nbd_refined0.22
r_symmetry_nbd_other0.207
r_nbd_other0.206
r_symmetry_xyhbond_nbd_refined0.181
r_nbtor_refined0.17
r_symmetry_nbd_refined0.157
r_xyhbond_nbd_refined0.153
r_chiral_restr0.087
r_symmetry_nbtor_other0.082
r_metal_ion_refined0.039
r_bond_refined_d0.013
r_gen_planes_refined0.011
r_bond_other_d0.002
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2051
Nucleic Acid Atoms
Solvent Atoms158
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing