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 |
