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9R0X

Crystal structure of NDM-1 with thiol compound 14a

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2022-10-13
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.9763
Spacegroup nameP 21 21 21
Unit cell lengths68.280, 73.448, 76.901
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution51.060 - 1.130
R-factor0.1201
Rwork0.119
R-free0.14600
Structure solution methodFOURIER SYNTHESIS
RMSD bond length0.007
RMSD bond angle1.001
Data reduction softwareautoPROC
Data scaling softwareSTARANISO
Phasing softwarePHENIX
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]53.1141.200
High resolution limit [Å]1.1301.130
Rpim0.0180.403
Number of reflections1186325933
<I/σ(I)>18.81.6
Completeness [%]89.5
Redundancy13.4
CC(1/2)1.0000.702
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2920.1M bis-tris pH 5.8, 32% PEG 3350, 0.15M NH4SO4

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