8SIF
Crystal structure of Escherichia coli HPPK in complex with bisubstrate inhibitor HP-101
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 | 2023-02-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 80.625, 52.576, 36.512 |
| Unit cell angles | 90.00, 102.58, 90.00 |
Refinement procedure
| Resolution | 29.420 - 1.700 |
| R-factor | 0.1813 |
| Rwork | 0.178 |
| R-free | 0.23540 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.797 |
| 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 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.176 | 0.107 | 1.150 |
| Rmeas | 0.195 | 0.120 | 1.291 |
| Rpim | 0.083 | 0.052 | 0.568 |
| Total number of observations | 89419 | ||
| Number of reflections | 16542 | 1642 | 1642 |
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 97.3 | 93.9 | 97.3 |
| Redundancy | 5.4 | 5.1 | 4.5 |
| CC(1/2) | 0.986 | 0.982 | 0.408 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | PEG3350, NaCl |
