8G0V
Crystal Structure of Acetyl-CoA synthetase in complex with a propyne ester AMP inhibitor from Cryptococcus neoformans H99
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 | 2022-12-10 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 |
Unit cell lengths | 71.079, 81.827, 101.320 |
Unit cell angles | 70.11, 74.37, 88.37 |
Refinement procedure
Resolution | 24.670 - 1.900 |
R-factor | 0.1745 |
Rwork | 0.173 |
R-free | 0.20060 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.827 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 91.560 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.057 | 0.688 |
Rmeas | 0.067 | 0.832 |
Rpim | 0.035 | 0.458 |
Total number of observations | 571744 | 37927 |
Number of reflections | 158139 | 11625 |
<I/σ(I)> | 11.1 | 1.6 |
Completeness [%] | 97.3 | |
Redundancy | 3.6 | 3.3 |
CC(1/2) | 0.999 | 0.752 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 291 | 12.5% 8K, 0.2M NaCl, 0.1M K/Na phosphate, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. Plate: Liu-S-058 well A7, HGN1196 cocrystallization (1 mM), Puck: PSL-0704, Cryo: 25% PEG200 + 75% crystallant |