6AYT
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with pyrazinylthio-DADMe-Immucillin-A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-03-22 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.078, 90.983, 72.451 |
| Unit cell angles | 90.00, 111.44, 90.00 |
Refinement procedure
| Resolution | 67.440 - 1.850 |
| R-factor | 0.22053 |
| Rwork | 0.219 |
| R-free | 0.24494 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wkn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.281 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 67.440 | 1.890 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 73146 | 4499 |
| <I/σ(I)> | 10.2 | 1.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.4 | 7.5 |
| CC(1/2) | 0.990 | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 100 mM HEPES pH 7.5, 200 mM Magnesium Chloride, 25% (w/v) PEG 3350 |
