6SMT
S-enantioselective imine reductase from Mycobacterium smegmatis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-18 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9762 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 117.007, 77.023, 194.485 |
| Unit cell angles | 90.00, 90.20, 90.00 |
Refinement procedure
| Resolution | 100.420 - 1.550 |
| R-factor | 0.132 |
| Rwork | 0.131 |
| R-free | 0.15490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5g6r 3zgy 4oqy 4d3s |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.267 |
| Data reduction software | XDS (20180307) |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER (1.14rc3-3199) |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.420 | 100.420 | 1.580 |
| High resolution limit [Å] | 1.550 | 8.490 | 1.550 |
| Rmerge | 0.073 | 0.087 | 0.384 |
| Rmeas | 0.080 | 0.094 | 0.417 |
| Rpim | 0.030 | 0.036 | 0.162 |
| Total number of observations | 1702995 | 11285 | 76619 |
| Number of reflections | 248023 | 1620 | 11889 |
| <I/σ(I)> | 13.2 | 30 | 3.2 |
| Completeness [%] | 99.1 | 100 | 96.3 |
| Redundancy | 6.9 | 7 | 6.4 |
| CC(1/2) | 0.997 | 0.987 | 0.928 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 20 % (w/v) PEG 3350, 0.2 M sodium formate |
