2VVA

Human carbonic anhydrase in complex with CO2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12.4 M (NH4)2(SO4). 0.1 M TRIS PH = 8.5
Crystal Properties
Matthews coefficientSolvent content
2.1142

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.589α = 90
b = 41.577β = 104.84
c = 72.636γ = 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
11.5628.990.50.044.735235
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)
11.561.6493.70.114.5

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 2CBA1.5670.1930130161490.10.1560.1530.2RANDOM9.79
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]
0.35-0.13-0.28-0.13
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.45
r_dihedral_angle_4_deg23.914
r_dihedral_angle_3_deg11.71
r_dihedral_angle_1_deg6.551
r_scangle_it3.488
r_scbond_it2.633
r_angle_refined_deg1.682
r_mcangle_it1.66
r_mcbond_it1.354
r_angle_other_deg0.965
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.45
r_dihedral_angle_4_deg23.914
r_dihedral_angle_3_deg11.71
r_dihedral_angle_1_deg6.551
r_scangle_it3.488
r_scbond_it2.633
r_angle_refined_deg1.682
r_mcangle_it1.66
r_mcbond_it1.354
r_angle_other_deg0.965
r_symmetry_vdw_other0.263
r_symmetry_vdw_refined0.199
r_nbd_refined0.196
r_nbd_other0.195
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.144
r_symmetry_hbond_refined0.13
r_chiral_restr0.105
r_nbtor_other0.087
r_bond_refined_d0.017
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms350
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling