8EPS
Crystal Structure of Acetyl-CoA synthetase in complex with an allyl ester AMP inhibitor from Cryptococcus neoformans H99
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-22 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 |
Unit cell lengths | 63.138, 86.889, 105.861 |
Unit cell angles | 66.22, 73.16, 89.32 |
Refinement procedure
Resolution | 46.030 - 2.650 |
R-factor | 0.1788 |
Rwork | 0.176 |
R-free | 0.23580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7l4g |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.9) |
Phasing software | PHASER |
Refinement software | PHENIX (CrneC.00629.a) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.030 | 46.030 | 2.730 |
High resolution limit [Å] | 2.650 | 11.240 | 2.650 |
Rmerge | 0.068 | 0.027 | 0.343 |
Total number of observations | 121803 | 1773 | 10095 |
Number of reflections | 55144 | 749 | 4529 |
<I/σ(I)> | 7.2 | 19.3 | 2.3 |
Completeness [%] | 97.0 | 98.3 | 96.8 |
Redundancy | 2.2 | 2.4 | 2.2 |
CC(1/2) | 0.995 | 0.996 | 0.872 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | Morpheus F3: 20%(v/v) Glycerol, 10% w/v PEG 4000, 100 mM Imidazole/MES, pH 6.5, 20 mM D-Glucose, 20 mM D-Mannose, 20 mM D-Galactose, 20 mM L-Fucose, 20 mM D-Xylose and 20 mM N-Acetyl-D-Glucosamine, CrneC.00629.a.FS11.PD00460 at 10 mg/mL. SCRI Tray367F3 HGN1194, Puck: PUCK CIDR002 pin5, Cryo: Direct |