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1ONG

SHV-1 beta-lactamase with a penem inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCHESS BEAMLINE A1
Synchrotron siteCHESS
BeamlineA1
Temperature [K]100
Detector technologyCCD
Collection date2000-04-28
DetectorADSC QUANTUM 210
Wavelength(s)0.9349
Spacegroup nameP 21 21 21
Unit cell lengths49.555, 55.183, 85.315
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution20.000 - 1.100
R-factor0.1414
Rwork0.141
R-free0.18600

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Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1shv
RMSD bond length0.014
RMSD bond angle0.032
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareCNS
Refinement softwareSHELXL-97
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.140
High resolution limit [Å]1.1001.100
Rmerge0.1090.374

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Total number of observations1019910

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Number of reflections879836959

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<I/σ(I)>14.53.3
Completeness [%]92.674.2
Redundancy11.64.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1Vapor diffusion

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729315% PEG-6000, 50 mM HEPES, 0.56 mM CYMAL-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
Crystallization Reagents in Literatures
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropprotein1.5 (mg/ml)
21dropCymal-60.6 (mM)
31dropPEG600015 (%)
41dropHEPES50 (mM)pH7.0
51reservoirPEG30 (%)
61reservoirHEPES100 (mM)

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