6AYR
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with butylthio-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 | 68.156, 91.407, 78.431 |
| Unit cell angles | 90.00, 109.97, 90.00 |
Refinement procedure
| Resolution | 73.720 - 1.950 |
| R-factor | 0.22497 |
| Rwork | 0.223 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4wkn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.441 |
| 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] | 73.720 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 65501 | 4607 |
| <I/σ(I)> | 11.5 | 1.9 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 4.1 | 4.1 |
| CC(1/2) | 0.990 | 0.660 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | 100 mM Tris pH 8.5, 800 mM Lithium Chloride, 32% (w/v) PEG 4000 |
