6LKE
in meso full-length rat KMO in complex with an inhibitor identified via DNA-encoded chemical library screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32XU |
| Synchrotron site | SPring-8 |
| Beamline | BL32XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-17 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 161.510, 63.420, 152.660 |
| Unit cell angles | 90.00, 113.43, 90.00 |
Refinement procedure
| Resolution | 140.070 - 3.000 |
| R-factor | 0.2206 |
| Rwork | 0.218 |
| R-free | 0.27040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4j33 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.722 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 140.070 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.830 | 9.660 |
| Number of reflections | 28794 | 1138 |
| <I/σ(I)> | 8.35 | 1.2 |
| Completeness [%] | 99.0 | 99.9 |
| Redundancy | 27.1 | 26.8 |
| CC(1/2) | 0.985 | 0.515 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 0.04-0.05 M sodium citrate pH 6.5 or 0.04 M Bis-Tris pH 6.5, 0.05-0.06 M Tris-Cl pH 7.0, 0.12-0.43 M lithium sulfate, 34-46 % PEG400 |
