6WFN
Crystal structure of human Naa50 in complex with AcCoA 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 | 2019-05-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 34.430, 62.700, 38.770 |
| Unit cell angles | 90.00, 111.37, 90.00 |
Refinement procedure
| Resolution | 36.100 - 1.070 |
| R-factor | 0.19 |
| Rwork | 0.189 |
| R-free | 0.20100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | previously determined in-house structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.110 | 1.130 |
| High resolution limit [Å] | 1.070 | 1.070 |
| Rmerge | 0.038 | 0.351 |
| Number of reflections | 55133 | 2758 |
| <I/σ(I)> | 14.7 | 2.2 |
| Completeness [%] | 87.4 | 38.3 |
| Redundancy | 3 | 1.7 |
| CC(1/2) | 0.998 | 0.789 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.77 | 294 | Naa50 apo protein (13.0 mg/ml) was incubated with 4a and AcCoA in a 1:3:3 molar ratio on ice for 60 min. Reservoir solution containing 0.1 M Bis_tris, pH 5.77 and 21% w/v PEG 3350 was mixed 0.2ul:0.2ul with Naa50:4b:AcCoA complex |
