6AYQ
Crystal structure of Campylobacter jejuni 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with methylthio-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 | 2016-12-06 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97931 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 37.130, 90.092, 67.826 |
Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
Resolution | 65.650 - 1.420 |
R-factor | 0.17233 |
Rwork | 0.172 |
R-free | 0.18533 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wkn |
RMSD bond length | 0.007 |
RMSD bond angle | 1.386 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.650 | 1.450 |
High resolution limit [Å] | 1.420 | 1.420 |
Number of reflections | 81192 | 4310 |
<I/σ(I)> | 15.4 | 2 |
Completeness [%] | 99.8 | 100 |
Redundancy | 4.2 | 4.1 |
CC(1/2) | 0.990 | 0.710 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | 100 mM Bis-Tris pH 6.5, 28% (w/v) PEG MME 2000 |