3NR0
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R6 6/10A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-07-09 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.105, 41.217, 139.438 |
| Unit cell angles | 90.00, 94.96, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.190 |
| R-factor | 0.20993 |
| Rwork | 0.207 |
| R-free | 0.26838 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3npu |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.082 |
| 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 | 2.240 |
| High resolution limit [Å] | 2.190 | 2.200 |
| Rmerge | 0.098 | 0.490 |
| Number of reflections | 27694 | |
| <I/σ(I)> | 15.5 | 3.08 |
| Completeness [%] | 95.4 | 95.7 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 292 | 0.2M MgCl2, 0.1M NaAc, 20% PEG 6000, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
