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5KR5

Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins for New Chemistries

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron siteAustralian Synchrotron
BeamlineMX2
Temperature [K]100
Detector technologyCCD
Collection date2014-03-01
DetectorADSC QUANTUM 315r
Wavelength(s)0.95370
Spacegroup nameC 2 2 21
Unit cell lengths98.451, 102.538, 199.781
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution48.600 - 2.100
R-factor0.20597
Rwork0.204
R-free0.23987
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5kqt
RMSD bond length0.009
RMSD bond angle1.424
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0155)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.6002.150
High resolution limit [Å]2.1002.100
Rmerge0.1700.899
Number of reflections59261
<I/σ(I)>9.52.2
Completeness [%]99.697.6
Redundancy7.37.3
CC(1/2)0.9940.670
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293150 plus 150 nL drops with protein at 4 mg/mL and reservoir conditions of 15% PEG 8000, 11 mM calcium acetate, 100 mM Tris pH 7.1. Microcrystals were used as nucleating agents to obtain full size crystals.

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