8U2U
Crystal Structure of Acetyl-coenzyme A synthetase from Leishmania infantum (CoA, AMP and potassium bound)
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 | 2023-06-28 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.752, 69.465, 149.384 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.470 - 1.970 |
R-factor | 0.1656 |
Rwork | 0.163 |
R-free | 0.21600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.008 |
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] | 74.690 | 2.020 |
High resolution limit [Å] | 1.970 | 1.970 |
Rmerge | 0.112 | 1.614 |
Rmeas | 0.117 | 1.684 |
Rpim | 0.032 | 0.475 |
Number of reflections | 44111 | 3226 |
<I/σ(I)> | 13.5 | 1.6 |
Completeness [%] | 99.9 | 99.6 |
Redundancy | 13.2 | 12.4 |
CC(1/2) | 0.999 | 0.873 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | JCSG+ G10: 30% PEG 2000MME, 150 mM KBr. LeinA.00629.b.B1.PW39174 at 20 mg/mL. Plate 13159 well G10 drop 2. Puck: PSL-0106, Cryo: Direct. 2mM CoA and AMP added prior to crystallization. Potassium binding near the AMP was confirmed with another data set obtained from crystals with 100mM KSCN in the crystallant (JCSG+ G9). |