6F79

Carboxypeptidase T mutant L211Q with Sulphamoil Arginine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIQUID DIFFUSION2961,4 SA

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 157.96α = 90
b = 157.96β = 90
c = 104.85γ = 120
Symmetry
Space GroupP 63 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2016-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU0.8SPring-8BL41XU

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
11.93099.990.1074.439120.6260927
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)
11.921000.262.7520.89

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 REPLACEMENTTHROUGHOUT3QNV1.929.8557912296199.930.127940.126960.14715RANDOM14.909
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]
0.010.01-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.997
r_sphericity_free18.867
r_dihedral_angle_4_deg15.264
r_dihedral_angle_3_deg12.189
r_dihedral_angle_1_deg6.59
r_sphericity_bonded3.848
r_long_range_B_refined2.026
r_long_range_B_other1.726
r_angle_refined_deg1.313
r_scangle_other1.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.997
r_sphericity_free18.867
r_dihedral_angle_4_deg15.264
r_dihedral_angle_3_deg12.189
r_dihedral_angle_1_deg6.59
r_sphericity_bonded3.848
r_long_range_B_refined2.026
r_long_range_B_other1.726
r_angle_refined_deg1.313
r_scangle_other1.11
r_scbond_it1.101
r_scbond_other1.032
r_mcangle_it0.974
r_mcangle_other0.974
r_rigid_bond_restr0.96
r_angle_other_deg0.959
r_mcbond_it0.788
r_mcbond_other0.784
r_chiral_restr0.083
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2582
Nucleic Acid Atoms
Solvent Atoms343
Heterogen Atoms32

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing