8G0T
Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopropyl 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 | 62.682, 84.785, 105.471 |
Unit cell angles | 113.29, 106.90, 90.96 |
Refinement procedure
Resolution | 25.270 - 2.450 |
R-factor | 0.2206 |
Rwork | 0.218 |
R-free | 0.26790 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.519 |
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] | 91.660 | 2.510 |
High resolution limit [Å] | 2.450 | 2.450 |
Rmerge | 0.089 | 0.835 |
Rmeas | 0.105 | 0.972 |
Rpim | 0.054 | 0.495 |
Total number of observations | 247316 | 19251 |
Number of reflections | 67989 | 5045 |
<I/σ(I)> | 8.1 | 1.6 |
Completeness [%] | 98.0 | |
Redundancy | 3.6 | 3.8 |
CC(1/2) | 0.997 | 0.789 |
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 A2, HGN1193 cocrystallization (1 mM), Puck: PSL-0704, Cryo: 25% PEG200 + 75% crystallant |