2VVB

Human carbonic anhydrase II in complex with bicarbonate


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2CBAPDB ENTRY 2CBA

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12.4 M (NH4)2SO4. 0.1 M TRIS PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.1342

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.667α = 90
b = 41.653β = 104.79
c = 72.91γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMIRRORMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

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
11.6628.9987.70.072.829567
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)
11.661.7378.20.282.6

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 2CBA1.6670.7124595132687.60.1710.1680.213RANDOM13.64
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]
0.40.05-0.510.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_4_deg20.692
r_dihedral_angle_3_deg13.109
r_dihedral_angle_1_deg6.55
r_scangle_it3.69
r_scbond_it2.573
r_mcangle_it1.614
r_angle_refined_deg1.587
r_mcbond_it1.35
r_angle_other_deg0.949
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.928
r_dihedral_angle_4_deg20.692
r_dihedral_angle_3_deg13.109
r_dihedral_angle_1_deg6.55
r_scangle_it3.69
r_scbond_it2.573
r_mcangle_it1.614
r_angle_refined_deg1.587
r_mcbond_it1.35
r_angle_other_deg0.949
r_symmetry_vdw_other0.212
r_symmetry_vdw_refined0.211
r_nbd_refined0.194
r_nbd_other0.194
r_nbtor_refined0.176
r_xyhbond_nbd_refined0.171
r_symmetry_hbond_refined0.147
r_chiral_restr0.098
r_nbtor_other0.085
r_bond_refined_d0.017
r_gen_planes_refined0.008
r_gen_planes_other0.002
r_bond_other_d0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2059
Nucleic Acid Atoms
Solvent Atoms303
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling