5T72

Human carboanhydrase F131C_C206S double mutant in complex with 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.52933 M (NH4)2SO4, 50 mM Tris-HCl
Crystal Properties
Matthews coefficientSolvent content
2.0941.16

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.35α = 90
b = 41.19β = 104.09
c = 72.23γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2015-03-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.31591.30.05812.73.550591
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)
11.31.4920.3733.4

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 REPLACEMENTTHROUGHOUT2VVA1.31550591266289.280.150620.147790.16634RANDOM14.517
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]
-0.120.090.030.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.375
r_dihedral_angle_4_deg19.946
r_sphericity_free16.971
r_dihedral_angle_3_deg12.16
r_dihedral_angle_1_deg6.38
r_sphericity_bonded5.477
r_long_range_B_refined2.135
r_long_range_B_other1.792
r_angle_other_deg1.289
r_angle_refined_deg1.269
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.375
r_dihedral_angle_4_deg19.946
r_sphericity_free16.971
r_dihedral_angle_3_deg12.16
r_dihedral_angle_1_deg6.38
r_sphericity_bonded5.477
r_long_range_B_refined2.135
r_long_range_B_other1.792
r_angle_other_deg1.289
r_angle_refined_deg1.269
r_scbond_it1.088
r_scbond_other1.087
r_scangle_other1.071
r_mcangle_it0.878
r_mcangle_other0.877
r_rigid_bond_restr0.706
r_mcbond_it0.686
r_mcbond_other0.684
r_chiral_restr0.131
r_bond_refined_d0.006
r_gen_planes_refined0.005
r_bond_other_d0.003
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2044
Nucleic Acid Atoms
Solvent Atoms371
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing