6AYS
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with hexylthio-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 |
Unit cell lengths | 67.367, 75.288, 90.437 |
Unit cell angles | 87.54, 89.05, 71.13 |
Refinement procedure
Resolution | 90.350 - 1.700 |
R-factor | 0.23119 |
Rwork | 0.230 |
R-free | 0.24786 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wkn |
RMSD bond length | 0.007 |
RMSD bond angle | 1.334 |
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] | 90.350 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 179940 | 8786 |
<I/σ(I)> | 8.1 | 2.1 |
Completeness [%] | 97.3 | 95.7 |
Redundancy | 4.2 | 4.3 |
CC(1/2) | 0.990 | 0.840 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 100 mM Bis-Tris pH 5.5, 200 mM Magnesium Chloride, 25% (w/v) PEG 3350 |