6SFG
CRYSTAL STRUCTURE OF DHQ1 FROM SALMONELLA TYPHI COVALENTLY MODIFIED BY COMPOUND 9
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 | 2017-07-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 46.582, 114.158, 42.478 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.080 - 1.230 |
| R-factor | 0.1526 |
| Rwork | 0.151 |
| R-free | 0.18470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4uio |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.558 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 57.080 | 57.080 | 1.300 |
| High resolution limit [Å] | 1.230 | 3.900 | 1.230 |
| Rmerge | 0.131 | 0.099 | 1.097 |
| Rmeas | 0.143 | 0.109 | 1.201 |
| Rpim | 0.058 | 0.044 | 0.484 |
| Total number of observations | 412064 | 13171 | 58835 |
| Number of reflections | 66200 | 2301 | 9525 |
| <I/σ(I)> | 8.9 | 19.3 | 2.3 |
| Completeness [%] | 99.9 | 99.6 | 100 |
| Redundancy | 6.2 | 5.7 | 6.2 |
| CC(1/2) | 0.992 | 0.988 | 0.638 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 34% PEG 2000 MME, 100mM HEPES pH7 |
