8W0J
Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a propyne AMP ester inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-12-09 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9785 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 139.073, 139.073, 544.504 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.620 - 2.850 |
R-factor | 0.1973 |
Rwork | 0.196 |
R-free | 0.22630 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.581 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_5233: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.620 | 2.910 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.219 | 1.839 |
Rmeas | 0.230 | 1.922 |
Rpim | 0.068 | 0.556 |
Total number of observations | 819599 | 52402 |
Number of reflections | 74076 | 4495 |
<I/σ(I)> | 9.8 | 1.7 |
Completeness [%] | 100.0 | |
Redundancy | 11.1 | 11.7 |
CC(1/2) | 0.996 | 0.745 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Berkeley B5: 200 mM Lithium sulfate 20% (w/v) PEG 3350. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1196 added to the protein prior to crystallization. plate 13579 well B5 drop 2. Puck: PSL-1111, Cryo: 20% PEG 200 + 80% crystallant. |