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 |