6AN6
Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor HP-72
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 | CCD |
| Collection date | 2013-08-18 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.670, 52.924, 77.430 |
| Unit cell angles | 90.00, 103.42, 90.00 |
Refinement procedure
| Resolution | 29.680 - 2.300 |
| R-factor | 0.218 |
| Rwork | 0.216 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eqm |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.207 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.3_1469) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.079 | 0.181 |
| Number of reflections | 16573 | |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 84.6 | 74.4 |
| Redundancy | 3.9 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | PEG 3350, NaCl etc. |
