8SL9
Crystal structure of Francisella tularensis HPPK-DHPS in complex with HPPK inhibitor HP-73
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-07 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.847, 73.977, 69.557 |
| Unit cell angles | 90.00, 94.87, 90.00 |
Refinement procedure
| Resolution | 28.100 - 1.400 |
| R-factor | 0.1642 |
| Rwork | 0.164 |
| R-free | 0.17810 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.775 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 3.020 | 1.400 |
| Rmerge | 0.076 | 0.038 | 1.031 |
| Rmeas | 0.088 | 0.043 | 1.255 |
| Rpim | 0.044 | 0.021 | 0.701 |
| Total number of observations | 313011 | ||
| Number of reflections | 82829 | 8423 | 8145 |
| <I/σ(I)> | 13.6 | ||
| Completeness [%] | 97.8 | 97.8 | 96.5 |
| Redundancy | 3.8 | 4 | 2.9 |
| CC(1/2) | 0.998 | 0.997 | 0.391 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | PEG3350, NaCl, etc. |
