6ZCP
SYK Kinase domain in complex with azabenzimidazole inhibitor 2b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 278 |
| Detector technology | PIXEL |
| Collection date | 2016-10-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.930, 85.620, 89.830 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.500 - 2.200 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.23400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ss8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.050 |
| Data reduction software | Aimless |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.930 | 39.930 | 2.250 |
| High resolution limit [Å] | 2.200 | 9.830 | 2.200 |
| Rmerge | 0.094 | 0.040 | 1.281 |
| Rmeas | 0.102 | 0.044 | 1.391 |
| Rpim | 0.040 | 0.018 | 0.533 |
| Total number of observations | 105573 | 1230 | 7379 |
| Number of reflections | 16296 | 224 | 1138 |
| <I/σ(I)> | 11.7 | 33.7 | 1.3 |
| Completeness [%] | 99.6 | 99.1 | 96.4 |
| Redundancy | 6.5 | 5.5 | 6.5 |
| CC(1/2) | 0.998 | 0.999 | 0.375 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 278 | 0.1M Na3Cit pH 6.4, 16% PEG3350, 0.2M KH2PO4 |
