6ZC0
SYK Kinase domain in complex with azabenzimidazole inhibitor 2b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-01 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.067, 87.712, 88.043 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.020 - 1.970 |
| R-factor | 0.194 |
| Rwork | 0.192 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ss8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.020 | 44.020 | 2.020 |
| High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
| Rmerge | 0.169 | 0.100 | 1.262 |
| Rmeas | 0.185 | 0.112 | 1.378 |
| Rpim | 0.073 | 0.048 | 0.547 |
| Total number of observations | 141394 | 1556 | 10018 |
| Number of reflections | 22691 | 310 | 1630 |
| <I/σ(I)> | 7 | 14.2 | 1.4 |
| Completeness [%] | 99.9 | 99.7 | 99.3 |
| Redundancy | 6.2 | 5 | 6.1 |
| CC(1/2) | 0.991 | 0.987 | 0.795 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M Na3Cit pH 6.4, 16% PEG3350, 0.2M KH2PO4 |
