6ESU
Artificial imine reductase mutant S112A-N118P-K121A-S122M
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-05 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 57.801, 57.801, 178.273 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.980 - 1.780 |
| R-factor | 0.19524 |
| Rwork | 0.194 |
| R-free | 0.21126 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2qcb |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.073 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 55.000 | 1.960 |
| High resolution limit [Å] | 1.780 | 1.910 |
| Rmerge | 0.190 | 1.098 |
| Number of reflections | 15084 | |
| <I/σ(I)> | 18.7 | 1.5 |
| Completeness [%] | 99.9 | 97.6 |
| Redundancy | 25.4 | 7.1 |
| CC(1/2) | 0.880 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 295 | 2.0 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0 |
