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6CAC

Crystal structure of NDM-1 metallo-beta-lactamase harboring an insertion of a Pro residue in L3 loop

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSOLEIL BEAMLINE PROXIMA 1
Synchrotron siteSOLEIL
BeamlinePROXIMA 1
Temperature [K]100
Detector technologyPIXEL
Collection date2017-07-02
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.97934
Spacegroup nameC 1 2 1
Unit cell lengths91.707, 91.737, 134.329
Unit cell angles90.00, 107.16, 90.00
Refinement procedure
Resolution45.870 - 1.790
R-factor0.163
Rwork0.163
R-free0.18100
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3spu chain C
RMSD bond length0.010
RMSD bond angle1.010
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwareBUSTER (2.10.3)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]45.8701.830
High resolution limit [Å]1.7901.790
Rmerge0.0590.648
Rpim0.0440.506
Number of reflections961333895
<I/σ(I)>11.91.9
Completeness [%]97.080.4
Redundancy4.74.2
CC(1/2)0.9980.817
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7293100 mM Hepes (pH = 7), 500 mM (NH4)2SO4, 5 mM CoCl2-NiCl2-MgCl2-CdCl2 and 12-30% w/v PEG 3350

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