6YM5
Crystal structure of BAY-091 with PIP4K2A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9919 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.900, 99.388, 104.302 |
| Unit cell angles | 90.00, 93.65, 90.00 |
Refinement procedure
| Resolution | 104.090 - 2.500 |
| R-factor | 0.1838 |
| Rwork | 0.181 |
| R-free | 0.22810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ybx |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.662 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 104.090 | 2.650 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.098 | 0.540 |
| Number of reflections | 29002 | 4590 |
| <I/σ(I)> | 16.9 | |
| Completeness [%] | 99.2 | |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200mM Magnesium formate, 25% gylcerol |
