6ITY

CTX-M-64 sulbactam complex


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2890.1M HEPES (pH 7.4) and 17.5% polyethylene glycol 10000
Crystal Properties
Matthews coefficientSolvent content
1.8432.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.302α = 90
b = 106.394β = 100.81
c = 47.549γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2018-04-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRF BEAMLINE BL17U10.97917SSRFBL17U1

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
11.7846.7194.60.1966.66.223098
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)
11.781.8896.60.7392.36.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.1446.7123098115799.280.163830.160830.22291RANDOM19.178
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]
-0.01-0.040.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.586
r_dihedral_angle_3_deg13.826
r_dihedral_angle_4_deg10.544
r_dihedral_angle_1_deg7.173
r_long_range_B_refined5.275
r_long_range_B_other5.179
r_scangle_other3.253
r_mcangle_other2.354
r_mcangle_it2.352
r_scbond_it2.092
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.586
r_dihedral_angle_3_deg13.826
r_dihedral_angle_4_deg10.544
r_dihedral_angle_1_deg7.173
r_long_range_B_refined5.275
r_long_range_B_other5.179
r_scangle_other3.253
r_mcangle_other2.354
r_mcangle_it2.352
r_scbond_it2.092
r_scbond_other2.087
r_angle_refined_deg1.812
r_mcbond_it1.494
r_mcbond_other1.486
r_angle_other_deg1.09
r_chiral_restr0.112
r_bond_refined_d0.017
r_gen_planes_refined0.009
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3896
Nucleic Acid Atoms
Solvent Atoms304
Heterogen Atoms40

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
pointlessdata scaling
PHASERphasing