3E1V

H. influenzae beta-carbonic anhydrase, variant D44N


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52950.1 M MES, 0.8 M sodium acetate, pH 6.5, vapor diffusion, hanging drop, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.9758.61

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.574α = 90
b = 81.574β = 90
c = 187.846γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDOXFORD ONYX CCD2005-01-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SEALED TUBEOXFORD DIFFRACTION ENHANCE ULTRA1.54

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym 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
12.874.82498.50.090.0919.410.116207516060
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.82.9597.40.3410.3412.362249

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 2A8D2.828.841604481298.130.1960.1940.233RANDOM39.558
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]
0.190.19-0.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.516
r_dihedral_angle_4_deg21.982
r_dihedral_angle_3_deg19.228
r_dihedral_angle_1_deg7.186
r_scangle_it1.677
r_angle_refined_deg1.349
r_scbond_it1.062
r_angle_other_deg0.875
r_mcangle_it0.843
r_mcbond_it0.714
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.516
r_dihedral_angle_4_deg21.982
r_dihedral_angle_3_deg19.228
r_dihedral_angle_1_deg7.186
r_scangle_it1.677
r_angle_refined_deg1.349
r_scbond_it1.062
r_angle_other_deg0.875
r_mcangle_it0.843
r_mcbond_it0.714
r_symmetry_vdw_other0.328
r_symmetry_hbond_refined0.279
r_nbd_refined0.232
r_nbd_other0.204
r_nbtor_refined0.186
r_xyhbond_nbd_refined0.183
r_symmetry_vdw_refined0.179
r_nbtor_other0.091
r_mcbond_other0.082
r_xyhbond_nbd_other0.076
r_chiral_restr0.067
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2890
Nucleic Acid Atoms
Solvent Atoms21
Heterogen Atoms2

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
REFMACrefinement
PDB_EXTRACTdata extraction