3NPU
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 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-06-22 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.222, 53.295, 81.846 |
| Unit cell angles | 90.00, 110.19, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.250 |
| R-factor | 0.19198 |
| Rwork | 0.189 |
| R-free | 0.24116 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jcj |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.733 |
| 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 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.081 | 0.217 |
| Number of reflections | 23599 | |
| <I/σ(I)> | 22.28 | 4.8 |
| Completeness [%] | 97.8 | 83.8 |
| Redundancy | 6.5 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 292 | 0.2M NaF, 0.1M Bis Tris Propane, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
