5NXA
Crystal structure of Neanderthal Adenylosuccinate Lyase (ADSL)in complex with its products AICAR 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 | 2016-04-07 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.967 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 356.530, 74.210, 160.310 |
| Unit cell angles | 90.00, 108.99, 90.00 |
Refinement procedure
| Resolution | 47.850 - 2.400 |
| R-factor | 0.22198 |
| Rwork | 0.220 |
| R-free | 0.25428 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5nx8 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.372 |
| 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] | 49.000 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmeas | 0.220 | 1.390 |
| Number of reflections | 153910 | 22475 |
| <I/σ(I)> | 6.8 | |
| Completeness [%] | 99.0 | 99.9 |
| Redundancy | 4.5 | 4.6 |
| CC(1/2) | 0.990 | 0.450 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20 % ethylene glycol, 10 % PEG8000, 0.1 M imidazole/MES pH 6.5, 0.12 M alcohols (Morpheus screen Molecular Dimensions) |
