3NQV
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R5 7/4A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-08-12 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 90.524, 64.725, 49.032 |
| Unit cell angles | 90.00, 104.69, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.700 |
| R-factor | 0.20638 |
| Rwork | 0.205 |
| R-free | 0.23364 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3npu |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.436 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0067) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.131 | 0.370 |
| Number of reflections | 28862 | |
| <I/σ(I)> | 14.5 | 2.6 |
| Completeness [%] | 95.8 | 92.4 |
| Redundancy | 5.2 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 4.6 | 277 | 0.2M (NH4)2SO4, 0.1M NaAC-3H2O, 30% PEG MME 2000, pH 4.6, Microbatch, temperature 277K |
