3Q2D
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Detector technology | IMAGE PLATE |
Collection date | 2010-08-20 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.837, 41.307, 138.781 |
Unit cell angles | 90.00, 95.36, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.190 |
R-factor | 0.22072 |
Rwork | 0.218 |
R-free | 0.27223 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nrq |
RMSD bond length | 0.026 |
RMSD bond angle | 2.011 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.240 |
High resolution limit [Å] | 2.190 | 2.190 |
Rmerge | 0.093 | 0.342 |
Number of reflections | 27722 | |
<I/σ(I)> | 15.1 | |
Completeness [%] | 96.4 | 79.9 |
Redundancy | 4.6 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 292 | 0.1M NaMalonate, Imidazole, Boric acid pH4, 25% PEG 1500 , pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 292K |