8G0U
Crystal Structure of Acetyl-CoA synthetase in complex with an isopropyl 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 21 1 |
Unit cell lengths | 71.879, 183.779, 84.076 |
Unit cell angles | 90.00, 92.98, 90.00 |
Refinement procedure
Resolution | 35.890 - 1.900 |
R-factor | 0.175 |
Rwork | 0.173 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.657 |
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] | 183.780 | 1.950 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.075 | 1.001 |
Rmeas | 0.081 | 1.093 |
Rpim | 0.030 | 0.435 |
Total number of observations | 1204379 | 79026 |
Number of reflections | 170650 | 12601 |
<I/σ(I)> | 12.9 | 1.5 |
Completeness [%] | 100.0 | |
Redundancy | 7.1 | 6.3 |
CC(1/2) | 0.999 | 0.807 |
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 D2, HGN1195 cocrystallization (1 mM), Puck: PSL-0704, Cryo: 25% PEG200 + 75% crystallant |