3NPV
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Collection date | 2010-04-01 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.595, 53.518, 81.702 |
| Unit cell angles | 90.00, 110.34, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.480 |
| R-factor | 0.1447 |
| Rwork | 0.143 |
| R-free | 0.17017 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3npu |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.021 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.510 |
| High resolution limit [Å] | 1.480 | 1.480 |
| Rmerge | 0.101 | 0.354 |
| Number of reflections | 84151 | |
| <I/σ(I)> | 15.5 | 2.6 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 4.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | 0.2M NaNitrat, 0.1M Bis Tris-propane, 20% PEG 3350, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
