7KQZ
Crystal Structure of Acetyl-CoA synthetase in complex with adenosine-5'-ethylphosphate from Coccidioides immitis RS
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-10-01 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 63 |
Unit cell lengths | 107.200, 107.200, 116.100 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.250 - 2.150 |
R-factor | 0.1684 |
Rwork | 0.167 |
R-free | 0.20520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ifi |
RMSD bond length | 0.007 |
RMSD bond angle | 0.790 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MoRDa |
Refinement software | PHENIX (1.19rc4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.210 |
High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
Rmerge | 0.067 | 0.027 | 0.557 |
Rmeas | 0.071 | 0.029 | 0.589 |
Number of reflections | 41174 | 483 | 3016 |
<I/σ(I)> | 21.83 | 52.4 | 4.24 |
Completeness [%] | 100.0 | 98.2 | 100 |
Redundancy | 9.423 | 8.65 | 9.553 |
CC(1/2) | 0.999 | 0.999 | 0.903 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 287 | Optimization condition around Molecular Dimensions MCSG1 H3: 200mM lithium acetate, 19.1% PEG 3350: CoimA.00629.a.FS11.PD00401 at 10mg/ml + 1mM TCEP + 1mM ethylAMP: tray 317942 F7: cryo: 20% EG + ligands: puck FBB2-2. |