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2RBO

2-nitrothiophene in complex with T4 lysozyme L99A/M102Q

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-1
Synchrotron siteSSRL
BeamlineBL9-1
Temperature [K]110
Detector technologyCCD
Collection date2006-12-06
DetectorADSC QUANTUM 315
Wavelength(s)0.979462
Spacegroup nameP 32 2 1
Unit cell lengths60.107, 60.107, 96.715
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution52.060 - 1.290
R-factor0.17433
Rwork0.173
R-free0.19319
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1lgu
RMSD bond length0.007
RMSD bond angle1.216
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareREFMAC
Refinement softwareREFMAC
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]52.0601.340
High resolution limit [Å]1.2901.290
Rmerge0.0670.622
Number of reflections51583
<I/σ(I)>11.8
Completeness [%]99.9100
Redundancy7.67.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.12772.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 7.1, vapor diffusion, hanging drop, temperature 277K

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