8OTV
Crystal structure of NUDT14 complexed with novel compound
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 | 2021-07-21 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.250, 90.967, 108.099 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.050 - 1.820 |
R-factor | 0.2075 |
Rwork | 0.206 |
R-free | 0.23960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.748 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | Aimless |
Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.050 | 1.850 |
High resolution limit [Å] | 1.820 | 1.820 |
Number of reflections | 556903 | 17936 |
<I/σ(I)> | 9.6 | |
Completeness [%] | 99.5 | |
Redundancy | 6.4 | |
CC(1/2) | 0.999 | 0.295 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.2 M sodium chloride, 25% PEG3350, 0.1M Bis-Tris pH 5.5 |