5NX9
Crystal structure of Neanderthal Adenylosuccinate Lyase (ADSL) in complex with its products AMP and fumarate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-20 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.967 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.740, 107.490, 209.660 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.380 - 2.300 |
| R-factor | 0.19506 |
| Rwork | 0.193 |
| R-free | 0.22654 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5nx8 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.232 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.380 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmeas | 0.235 | 1.389 |
| Number of reflections | 86413 | 12466 |
| <I/σ(I)> | 5.7 | 1.2 |
| Completeness [%] | 99.6 | 99.8 |
| Redundancy | 3.8 | |
| CC(1/2) | 0.986 | 0.356 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 25% PEG1000, 0.1 M MES pH 6.5 |
