9GEM
Crystal structure of NUDT14 complexed with novel compound MA12
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-26 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.919, 107.191, 78.114 |
| Unit cell angles | 90.00, 93.62, 90.00 |
Refinement procedure
| Resolution | 77.958 - 2.015 |
| Rwork | 0.215 |
| R-free | 0.28660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 2.269 |
| Data reduction software | xia2 |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.77)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.958 | 2.338 |
| High resolution limit [Å] | 2.015 | 2.015 |
| Number of reflections | 19966 | 998 |
| <I/σ(I)> | 6.7 | |
| Completeness [%] | 89.9 | |
| Redundancy | 7.1 | |
| CC(1/2) | 0.996 | 0.693 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 0.2 M sodium formate 20% PEG3350 |
