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3NVD

Structure of YBBD in complex with pugnac

Replaces:  3CQM
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06SA
Synchrotron siteSLS
BeamlineX06SA
Temperature [K]100
Detector technologyPIXEL
Collection date2007-10-27
DetectorPSI PILATUS 6M
Spacegroup nameP 1
Unit cell lengths58.473, 73.206, 83.788
Unit cell angles79.83, 69.45, 88.22
Refinement procedure
Resolution48.549 - 1.836
R-factor0.1908
Rwork0.187
R-free0.24600
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3bmx
RMSD bond length0.017
RMSD bond angle1.611
Data reduction softwareXDS
Data scaling softwareXDS
Phasing softwareMOLREP
Refinement softwarePHENIX ((phenix.refine: 1.6.1_357))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.5491.950
High resolution limit [Å]1.8361.840
Rmerge0.0810.417
Number of reflections104555
<I/σ(I)>7.551.977
Completeness [%]93.591.5
Redundancy1.9851.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP4.82910.1M SODIUM ACETATE, 27% PEG 1000, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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