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3NPW

In silico designed of an improved Kemp eliminase KE70 mutant by computational design and directed evolution

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU300
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2010-06-24
DetectorRIGAKU RAXIS IV++
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths52.386, 82.872, 127.964
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution50.000 - 2.140
R-factor0.22164
Rwork0.220
R-free0.25874
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3npu
RMSD bond length0.019
RMSD bond angle1.636
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.2.0019)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.230
High resolution limit [Å]2.1402.150
Rmerge0.0810.394
Number of reflections31353
<I/σ(I)>24.22.9
Completeness [%]99.998.9
Redundancy75.5
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP62920.2M NH4Cl, MES, 20% PEG 6000 , VAPOR DIFFUSION, SITTING DROP, temperature 292K

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