7T1H
Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU281445
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-11 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 1 |
| Unit cell lengths | 51.140, 52.770, 70.570 |
| Unit cell angles | 71.26, 85.82, 64.46 |
Refinement procedure
| Resolution | 66.630 - 1.900 |
| R-factor | 0.1825 |
| Rwork | 0.180 |
| R-free | 0.22710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6uj5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.504 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.630 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.052 | 0.492 |
| Rpim | 0.033 | 0.305 |
| Number of reflections | 46068 | 3365 |
| <I/σ(I)> | 12.3 | 2.4 |
| Completeness [%] | 97.7 | 96.5 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.991 | 0.866 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 287 | 0.18 M Sodium fluoride, 20% w/v PEG 3350 |
