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5KR6

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 nameP 1 21 1
Unit cell lengths61.088, 123.240, 63.251
Unit cell angles90.00, 117.61, 90.00
Refinement procedure
Resolution48.800 - 1.990
R-factor0.19753
Rwork0.195
R-free0.23929
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5kqt
RMSD bond length0.013
RMSD bond angle1.553
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0155)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.8002.040
High resolution limit [Å]1.9901.990
Rmerge0.0750.320
Number of reflections55970
<I/σ(I)>133.4
Completeness [%]98.598.1
Redundancy3.73.6
CC(1/2)0.9950.859
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP293150 plus 150 nL drops with protein at 10 mg/mL and reservoir conditions of 16% PEG 3350, 215 mM ammonium formate. Microseeds were used to produce full size crystals.

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