6H5D
Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.219, 44.057, 84.600 |
| Unit cell angles | 90.00, 95.25, 90.00 |
Refinement procedure
| Resolution | 59.970 - 1.250 |
| R-factor | 0.16 |
| Rwork | 0.158 |
| R-free | 0.19973 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uio |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.482 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.970 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.072 | 0.595 |
| Rmeas | 0.100 | 0.824 |
| Rpim | 0.069 | 0.568 |
| Number of reflections | 115498 | 5854 |
| <I/σ(I)> | 8.5 | 2.1 |
| Completeness [%] | 94.4 | 97.2 |
| Redundancy | 3.1 | 2.8 |
| CC(1/2) | 0.984 | 0.538 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 26% PEG 2000 MME, 100mM HEPES |
