6GQI

Thermocrispum municipale cyclohexanone monooxygenase bound to hexanoic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5M10 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION8.5293100 mM Tris-HCl, 30 % PEG 4000
Crystal Properties
Matthews coefficientSolvent content
2.0239.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.069α = 90
b = 93.69β = 90
c = 159.639γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 S 6M2017-07-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID30B0.97625ESRFID30B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
1244.499.70.1480.9936.74.265972
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
122.0599.60.80.651.74.2

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 REPLACEMENTTHROUGHOUT5M10244.462601330798.740.141780.138780.19946RANDOM23.505
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]
0.27-0.460.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.843
r_sphericity_free34.347
r_dihedral_angle_4_deg16.838
r_dihedral_angle_3_deg14.687
r_sphericity_bonded13.017
r_dihedral_angle_1_deg6.72
r_long_range_B_refined5.738
r_long_range_B_other5.602
r_scangle_other5.517
r_rigid_bond_restr5.374
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.843
r_sphericity_free34.347
r_dihedral_angle_4_deg16.838
r_dihedral_angle_3_deg14.687
r_sphericity_bonded13.017
r_dihedral_angle_1_deg6.72
r_long_range_B_refined5.738
r_long_range_B_other5.602
r_scangle_other5.517
r_rigid_bond_restr5.374
r_scbond_it4.778
r_scbond_other4.778
r_mcangle_it4.549
r_mcangle_other4.548
r_mcbond_it3.858
r_mcbond_other3.839
r_angle_refined_deg2.197
r_angle_other_deg1.189
r_chiral_restr0.131
r_bond_refined_d0.024
r_gen_planes_refined0.01
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 Atoms8288
Nucleic Acid Atoms
Solvent Atoms800
Heterogen Atoms230

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
MOLREPphasing