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 |