8W0B
Crystal structure of Acetyl-CoA synthetase 2 from Candida albicans in complex with a cyclopropyl 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 | 139.779, 139.779, 544.422 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 49.650 - 2.300 |
R-factor | 0.1881 |
Rwork | 0.186 |
R-free | 0.21860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.689 |
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] | 49.650 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.217 | 2.978 |
Rmeas | 0.220 | 3.016 |
Rpim | 0.035 | 0.476 |
Total number of observations | 5556415 | 405654 |
Number of reflections | 140362 | 10180 |
<I/σ(I)> | 16.6 | 1.7 |
Completeness [%] | 100.0 | |
Redundancy | 39.6 | 39.8 |
CC(1/2) | 0.999 | 0.881 |
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-1193 added to the protein prior to crystallization. plate 13749 well B12, drop 3. Puck: PSL-1707, Cryo: 20% Glycerol + 80% crystallant. |