8W0D
Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with an isopropyl 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 | 2023-11-23 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 139.487, 139.487, 544.117 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.610 - 2.700 |
R-factor | 0.1861 |
Rwork | 0.184 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.632 |
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] | 49.610 | 2.770 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.241 | 2.196 |
Rmeas | 0.248 | 2.252 |
Rpim | 0.055 | 0.496 |
Total number of observations | 1726771 | 129235 |
Number of reflections | 87265 | 6323 |
<I/σ(I)> | 12.3 | 1.7 |
Completeness [%] | 100.0 | |
Redundancy | 19.8 | 20.4 |
CC(1/2) | 0.998 | 0.792 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Berkeley B12: 25% PEG 3350, 0.1M HEPES pH 7.5, 0.2M (NH4)2SO4. CaalA.00629.a.FS11.PD00399 at 20 mg/mL. 2mM HGN-1195 added to the protein prior to crystallization. plate 13752 well B12 drop 1. Puck: PSL-1803, Cryo: 20% Glycerol + 80% crystallant. |