6Z54
Crystal structure of CLK3 in complex with macrocycle ODS2003178
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 | 2012-05-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.760, 62.260, 75.700 |
| Unit cell angles | 90.00, 97.61, 90.00 |
Refinement procedure
| Resolution | 43.990 - 1.730 |
| R-factor | 0.1631 |
| Rwork | 0.161 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eu9 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.603 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.820 | 43.989 | 1.820 |
| High resolution limit [Å] | 1.730 | 5.470 | 1.730 |
| Rmerge | 0.069 | 0.043 | 0.510 |
| Rmeas | 0.081 | 0.051 | 0.611 |
| Rpim | 0.042 | 0.026 | 0.331 |
| Number of reflections | 42478 | 1408 | 5983 |
| <I/σ(I)> | 10 | 10.8 | 2.4 |
| Completeness [%] | 99.3 | 99.9 | 96.5 |
| Redundancy | 3.4 | 3.4 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 24% PEG 3350, 0.2M potassium/sodium phosphate, 10% ethylene glycol |
