5K1U
Crystal structure of reduced Shewanella Yellow Enzyme 4 (SYE4) in complex with the hydride Meisenheimer complex of trinitrophenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-12-09 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.8148 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.430, 54.470, 105.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.189 - 1.551 |
| R-factor | 0.132 |
| Rwork | 0.130 |
| R-free | 0.16570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4b5n |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.086 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.080 | 0.551 |
| Number of reflections | 42455 | |
| <I/σ(I)> | 19.9 | |
| Completeness [%] | 99.3 | |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 295 | 1.6 M sodium citrate tribasic dihydrate pH 6.3 |
