3NQ8
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution R4 8/5A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Detector technology | CCD |
| Collection date | 2008-12-14 |
| Wavelength(s) | 0.939 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 52.756, 52.756, 153.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.880 - 1.400 |
| R-factor | 0.17492 |
| Rwork | 0.174 |
| R-free | 0.19030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jcj |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.133 |
| 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 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.058 | 0.243 |
| Number of reflections | 43027 | |
| <I/σ(I)> | 57.28 | 13.6 |
| Completeness [%] | 97.9 | 100 |
| Redundancy | 20.5 | 23.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.3 | 292 | 0.1M Ammonium Nitrat, 20% PEG 3350, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
