9H6P
Crystal structure of NUDT14 complexed with novel compound AMNUDT14-003 in spacegroup P1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-08 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.886, 85.392, 106.742 |
| Unit cell angles | 89.95, 90.00, 78.77 |
Refinement procedure
| Resolution | 106.742 - 3.162 |
| Rwork | 0.211 |
| R-free | 0.26520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.357 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.88)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 106.742 | 3.666 |
| High resolution limit [Å] | 3.162 | 3.162 |
| Number of reflections | 12794 | 640 |
| <I/σ(I)> | 3.2 | |
| Completeness [%] | 85.2 | |
| Redundancy | 3.6 | |
| CC(1/2) | 0.981 | 0.819 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | Hampton Crystal Screen condition A09 30% PEG4000 0.2M ammonium acetate 0.1M citrate pH 5.5 |
