5HIP
Crystal Structure of PQS Response Protein PqsE in Complex with 2-(pyridin-3-yl)benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-28 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 61.342, 61.342, 146.989 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.961 - 1.992 |
| R-factor | 0.1642 |
| Rwork | 0.162 |
| R-free | 0.20560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2q0i |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.152 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.12) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.961 | 49.960 | 2.040 |
| High resolution limit [Å] | 1.990 | 8.910 | 1.990 |
| Rmerge | 0.110 | 0.032 | 1.690 |
| Rpim | 0.026 | 0.008 | 0.391 |
| Total number of observations | 439051 | 5322 | 32755 |
| Number of reflections | 22719 | ||
| <I/σ(I)> | 20.8 | 81.3 | 2 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 19.3 | 17.1 | 19.6 |
| CC(1/2) | 1.000 | 1.000 | 0.692 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 100 mM HEPES, 200 mM MgCl2, 31% PEG400 |
