4S1B
Crystal Structure of L. monocytogenes phosphodiesterase PgpH HD domain in complex with Cyclic-di-AMP
Experimental procedure
| Experimental method | single-wavelenth anomalous diffraction |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.10 |
| Spacegroup name | P 61 |
| Unit cell lengths | 124.286, 124.286, 58.019 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.693 - 2.099 |
| R-factor | 0.1648 |
| Rwork | 0.163 |
| R-free | 0.20240 |
| Structure solution method | SAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.211 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SHARP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 2.180 |
| High resolution limit [Å] | 2.099 | 4.520 | 2.100 |
| Rmerge | 0.103 | 0.071 | 0.408 |
| Number of reflections | 29910 | ||
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 99.5 | 98.5 | 99.7 |
| Redundancy | 4 | 4.2 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 0.2 M MgCl2, 0.1 M MES, 30% PEG 3350, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
