5BX6
PKA in complex with a halogenated phthalazinone fragment compound.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.349, 75.315, 80.480 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.170 - 1.890 |
| R-factor | 0.172 |
| Rwork | 0.170 |
| R-free | 0.21780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vqh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.941 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP (11.0) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.170 | 1.930 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.061 | 0.404 |
| Number of reflections | 35658 | |
| <I/σ(I)> | 13.2 | |
| Completeness [%] | 99.4 | 96 |
| Redundancy | 3.4 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | The droplets, containing 10 mg/ml PKA. 25 mM Bis-Tris-HCl, pH 7.0, 150 mM KCl, 1.5mM octanoyl-N-methylglucamide and 0.8 mM PKI peptide, were equilibrated against 12-26 % (v/v) methanol. |
