8BIT
Crystal structure of acyl-CoA synthetase from Metallosphaera sedula in complex with Coenzyme A and acetyl-AMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-23 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 105.806, 93.190, 131.685 |
| Unit cell angles | 90.00, 91.12, 90.00 |
Refinement procedure
| Resolution | 52.950 - 3.100 |
| R-factor | 0.21387 |
| Rwork | 0.210 |
| R-free | 0.27664 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b7w |
| RMSD bond length | 0.009 |
| RMSD bond angle | 2.000 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.950 | 3.310 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.207 | 1.132 |
| Rmeas | 0.246 | 1.350 |
| Rpim | 0.132 | 0.728 |
| Total number of observations | 14154 | |
| Number of reflections | 23358 | 4194 |
| <I/σ(I)> | 4.2 | 1 |
| Completeness [%] | 99.9 | |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.981 | 0.735 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 293 | Protein solution(~3 mg/ml) was mixed to a final volume of 1 uL in 1:1 ratio with reservoir solution containing 0.1M acetate pH 5.2, 0.2M NaCl, 6-8% PEG 1500. |
