7P8X
Crystal Structure of leukotoxin LukE from Staphylococcus aureus in complex with a doubly sulfated CCR2 N-terminal peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-31 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.298, 72.411, 79.001 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.810 - 1.400 |
| R-factor | 0.1871 |
| Rwork | 0.186 |
| R-free | 0.19770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7p8t |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.210 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.400 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 72136 | 3432 |
| <I/σ(I)> | 15.8 | |
| Completeness [%] | 99.2 | |
| Redundancy | 4.1 | |
| CC(1/2) | 0.999 | 0.483 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293.15 | 0.1 M Imidazole.HCl pH 8.0, 30% (w/v) MPD, 10% (w/v) PEG 4000 |
