6T8X
Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 131.531, 287.339, 148.407 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 120.000 - 2.810 |
| R-factor | 0.2287 |
| Rwork | 0.228 |
| R-free | 0.24720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ny3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | xia2 |
| Data scaling software | DIALS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7 (3-OCT-2019)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 143.670 | 2.880 |
| High resolution limit [Å] | 2.810 | 2.810 |
| Rmerge | 0.083 | 1.495 |
| Rmeas | 0.100 | |
| Number of reflections | 68678 | 28351 |
| <I/σ(I)> | 10.6 | 1 |
| Completeness [%] | 100.0 | 99.7 |
| Redundancy | 6.1 | 6.2 |
| CC(1/2) | 0.998 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 1.3M NaMalonate, 0.1M Hepes pH6.0, 0.5% jeffamine ED2003 |
