3UD5
Crystal structure of E. coli HPPK in complex with bisubstrate analogue inhibitor J1A
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 | 2009-11-05 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 79.920, 52.840, 36.760 |
| Unit cell angles | 90.00, 102.57, 90.00 |
Refinement procedure
| Resolution | 29.841 - 2.000 |
| R-factor | 0.164 |
| Rwork | 0.160 |
| R-free | 0.20460 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1eqm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.302 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.020 |
| High resolution limit [Å] | 1.900 | 3.450 | 1.900 |
| Rmerge | 0.089 | 0.067 | 0.289 |
| Number of reflections | 10236 | ||
| <I/σ(I)> | 16.2 | ||
| Completeness [%] | 87.0 | 97.1 | 63.3 |
| Redundancy | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 292 | PEG 3350, Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
