4AX1

Q157N mutant. Crystal Structure of the Mobile Metallo-beta-Lactamase AIM-1 from Pseudomonas aeruginosa: Insights into Antibiotic Binding and the role of Gln157


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP17-18% POLYETHYLENE GLYCOL MONOMETHYL ETHERS (PEG MME) 2000, 0.10 OR 0.15 M CALCIUM ACETATE AND 0.1 M SODIUM CACODYLATE AT PH 5.0
Crystal Properties
Matthews coefficientSolvent content
3.2962.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.992α = 90
b = 77.992β = 90
c = 239.766γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMAX II BEAMLINE I911-3MAX III911-3

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
11.43096.30.0866.48250215.21
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)
11.41.4876.70.462.13.4

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 REPLACEMENTTHROUGHOUT1.42578274412596.10.130790.129740.15018RANDOM15.484
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]
0.020.010.02-0.04
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free41.544
r_dihedral_angle_2_deg28.93
r_dihedral_angle_4_deg19.622
r_dihedral_angle_3_deg13.407
r_sphericity_bonded12.905
r_dihedral_angle_1_deg6.394
r_rigid_bond_restr3.954
r_angle_refined_deg1.753
r_angle_other_deg1.113
r_chiral_restr0.109
RMS Deviations
KeyRefinement Restraint Deviation
r_sphericity_free41.544
r_dihedral_angle_2_deg28.93
r_dihedral_angle_4_deg19.622
r_dihedral_angle_3_deg13.407
r_sphericity_bonded12.905
r_dihedral_angle_1_deg6.394
r_rigid_bond_restr3.954
r_angle_refined_deg1.753
r_angle_other_deg1.113
r_chiral_restr0.109
r_bond_refined_d0.015
r_gen_planes_refined0.01
r_bond_other_d0.006
r_gen_planes_other0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2004
Nucleic Acid Atoms
Solvent Atoms411
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling