3IIV
Evolutionary optimization of computationally designed enzymes: Kemp eliminases of the KE07 series
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-11-05 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.770, 82.324, 175.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.21127 |
| Rwork | 0.209 |
| R-free | 0.24713 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iip |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.507 |
| 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 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 52231 | |
| Completeness [%] | 98.1 | 92.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Microbatch under oil | 8 | 292 | 0.2M MgCl2, Tris pH8, 20% PEG6000, Microbatch under oil, temperature 292K |
