6Z55
Crystal structure of CLK3 in complex with macrocycle ODS2004070
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 | 2012-07-13 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.730, 131.360, 83.800 |
Unit cell angles | 90.00, 107.80, 90.00 |
Refinement procedure
Resolution | 37.990 - 1.700 |
R-factor | 0.1584 |
Rwork | 0.157 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2eu9 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.807 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 79.788 | 37.958 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.040 | 0.733 | |
Rmeas | 0.083 | 0.045 | 0.830 |
Rpim | 0.038 | 0.019 | 0.382 |
Total number of observations | 469469 | 17440 | 69001 |
Number of reflections | 104048 | 3472 | 15308 |
<I/σ(I)> | 10.7 | 30.7 | 2 |
Completeness [%] | 95.5 | 98.5 | 96.5 |
Redundancy | 4.5 | 5 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277.15 | 18% PEG 3350, 0.2M potassium/sodium phosphate, 0.1M bis-tris-propane pH 7.0, 10% ethylene glycol |