6Z53
Crystal structure of CLK3 in complex with macrocycle ODS2003128
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-05-09 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9200 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.995, 62.500, 76.027 |
| Unit cell angles | 90.00, 97.67, 90.00 |
Refinement procedure
| Resolution | 37.870 - 1.650 |
| R-factor | 0.1685 |
| Rwork | 0.167 |
| R-free | 0.19450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2eu9 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.733 |
| 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] | 37.870 | 36.023 | 1.740 |
| High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
| Rmerge | 0.053 | 0.034 | 0.585 |
| Rmeas | 0.065 | 0.041 | 0.715 |
| Rpim | 0.036 | 0.021 | 0.404 |
| Number of reflections | 48435 | 1559 | 7101 |
| <I/σ(I)> | 10.5 | 16 | 2.5 |
| Completeness [%] | 96.4 | 95.2 | 97.4 |
| Redundancy | 2.9 | 3.2 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 20% PEG 3350, 0.2 M Na/K phosphate, 10% ethylene glycol |
