5AC1
Sheep aldehyde dehydrogenase 1A1 with duocarmycin analog inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 188.336, 80.953, 172.331 |
| Unit cell angles | 90.00, 118.13, 90.00 |
Refinement procedure
| Resolution | 49.380 - 2.080 |
| R-factor | 0.23052 |
| Rwork | 0.229 |
| R-free | 0.26494 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x4l |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.637 |
| Data reduction software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.400 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.180 | 0.920 |
| Number of reflections | 134836 | |
| <I/σ(I)> | 8.9 | 1.7 |
| Completeness [%] | 98.4 | 84.9 |
| Redundancy | 6.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 277 | 100 MM BIS-TRIS, PH 6.0, 4.5-7% PEG5000, 150=225MM MGCL2, 4DEGREE |
