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4QO8

Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.1
Synchrotron siteALS
Beamline5.0.1
Temperature [K]110
Detector technologyCCD
Collection date2011-10-26
DetectorADSC QUANTUM 315r
Wavelength(s)0.9774
Spacegroup nameC 1 2 1
Unit cell lengths168.352, 81.257, 120.760
Unit cell angles90.00, 117.61, 90.00
Refinement procedure
Resolution42.415 - 2.001
R-factor0.1568
Rwork0.157
R-free0.20440
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4m49
RMSD bond length0.006
RMSD bond angle1.003
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwarePHENIX ((phenix.refine: 1.8.2_1309))
Data quality characteristics
 Overall
Low resolution limit [Å]50.000
High resolution limit [Å]2.000
Number of reflections97141
<I/σ(I)>14.8
Completeness [%]100.0
Redundancy3.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7293PEG3350, sodium malonate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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