3NQ2
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R2 3/5G
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-08-05 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.008, 96.228, 71.274 |
| Unit cell angles | 90.00, 125.88, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.020 |
| R-factor | 0.20806 |
| Rwork | 0.205 |
| R-free | 0.26019 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3npu |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.338 |
| 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 | 2.090 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.070 | 0.320 |
| Number of reflections | 34934 | |
| <I/σ(I)> | 19.6 | 3.07 |
| Completeness [%] | 97.9 | 95.3 |
| Redundancy | 5.1 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5.5 | 277 | PCB pH5.0, PEG 1500, pH 5.5, Microbatch, temperature 277K |
