6Z4Z
Crystal structure of CLK1 in complex with macrocycle ODS2004070
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 | 2014-07-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.290, 116.670, 91.291 |
| Unit cell angles | 90.00, 98.59, 90.00 |
Refinement procedure
| Resolution | 30.900 - 2.070 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.21280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6g33 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.502 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.900 | 30.089 | 2.180 |
| High resolution limit [Å] | 2.070 | 6.550 | 2.070 |
| Rmerge | 0.133 | 0.092 | 0.721 |
| Rmeas | 0.150 | 0.104 | 0.817 |
| Rpim | 0.068 | 0.048 | 0.376 |
| Number of reflections | 70856 | 2290 | 10316 |
| <I/σ(I)> | 6.4 | 5.4 | 2 |
| Completeness [%] | 99.9 | 99 | 99.9 |
| Redundancy | 4.5 | 4.4 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 17.5% isopropanol, 5% glycerol, 0.1M sodium/potassium phosphate |
