3NPX
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.975 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.135, 83.331, 129.203 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.790 |
| R-factor | 0.1983 |
| Rwork | 0.197 |
| R-free | 0.22313 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3npu |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.258 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.790 | 1.800 |
| Rmerge | 0.091 | 0.310 |
| Number of reflections | 53243 | |
| <I/σ(I)> | 28.7 | 5.9 |
| Completeness [%] | 99.6 | 99.1 |
| Redundancy | 9.5 | 8.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 292 | 0.1M NaCl, 20% PEG 3000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
