7PSG
Structure of the ligand binding domain of the PacA (ECA2226) chemoreceptor of Pectobacterium atrosepticum SCRI1043 in complex with betaine.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-12 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 80.776, 83.437, 94.912 |
| Unit cell angles | 90.00, 106.86, 90.00 |
Refinement procedure
| Resolution | 39.990 - 1.910 |
| R-factor | 0.1873 |
| Rwork | 0.185 |
| R-free | 0.22670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | RoseTTAFold |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.277 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MR-Rosetta |
| Refinement software | PHENIX (1.19-4092) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 61.450 | 61.450 | 1.940 |
| High resolution limit [Å] | 1.910 | 10.460 | 1.910 |
| Rmerge | 0.059 | 0.026 | 1.309 |
| Rmeas | 0.072 | 0.033 | 1.591 |
| Rpim | 0.041 | 0.020 | 0.895 |
| Total number of observations | 270640 | 1505 | 14089 |
| Number of reflections | 91911 | 573 | 4596 |
| <I/σ(I)> | 9.8 | 31.2 | 0.9 |
| Completeness [%] | 98.3 | 95 | 99.5 |
| Redundancy | 2.9 | 2.6 | 3.1 |
| CC(1/2) | 0.998 | 0.992 | 0.462 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Sodium acetate trihydrate, 0.1 M Tris hydrochloride pH 8.5, 30% w/v Polyethylene glycol 4,000 |
