6WFK
Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2018-11-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.350, 102.380, 67.550 |
| Unit cell angles | 90.00, 106.92, 90.00 |
Refinement procedure
| Resolution | 64.630 - 1.870 |
| R-factor | 0.201 |
| Rwork | 0.200 |
| R-free | 0.22200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | unpublished model solved using PDB entry 2Ob0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.630 | 2.030 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.054 | 0.778 |
| Number of reflections | 38205 | 1910 |
| <I/σ(I)> | 11.9 | 1.2 |
| Completeness [%] | 91.3 | 55.5 |
| Redundancy | 3.3 | 2.5 |
| CC(1/2) | 0.998 | 0.421 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 294 | Compound 4a soaked into crystals of Naa50+CoA. CoA co-crystals: Naa50 apo protein (14.3 mg/ml) was incubated with CoA in a 1:3 molar ratio on ice for 60 min. Crystallization solution: 0.1 M Na acetate, pH5.0, 25% (w/v) PEG 3350, 10 mM Dithiothreitol (DTT), and 0.1% Dioxane |
