6SFH
CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7
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 | 2017-05-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97907 |
| Spacegroup name | P 1 2 1 |
| Unit cell lengths | 76.934, 36.148, 85.599 |
| Unit cell angles | 90.00, 99.95, 90.00 |
Refinement procedure
| Resolution | 52.060 - 1.730 |
| R-factor | 0.2128 |
| Rwork | 0.210 |
| R-free | 0.25930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.547 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.060 | 52.060 | 1.820 |
| High resolution limit [Å] | 1.730 | 5.470 | 1.730 |
| Rmerge | 0.155 | 0.095 | 0.909 |
| Rmeas | 0.187 | 0.116 | 1.081 |
| Rpim | 0.103 | 0.066 | 0.579 |
| Total number of observations | 4683 | 23321 | |
| Number of reflections | 44707 | 1576 | 6991 |
| <I/σ(I)> | 5.9 | 11.8 | 1.7 |
| Completeness [%] | 91.9 | 95.2 | 99.2 |
| Redundancy | 3.2 | 3 | 3.3 |
| CC(1/2) | 0.967 | 0.971 | 0.467 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 25% PEG 3350, 0.1 M Bis-Tris pH 5.5, 0.2 M Li2SO4 |
