6Q2A
Trypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 31 |
Unit cell lengths | 147.150, 147.150, 264.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.389 - 2.600 |
R-factor | 0.2683 |
Rwork | 0.266 |
R-free | 0.31280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ft8 |
Data reduction software | xia2 |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.390 | 47.390 | 2.640 |
High resolution limit [Å] | 2.600 | 14.240 | 2.600 |
Rmerge | 0.241 | 0.075 | 1.611 |
Rmeas | 0.269 | 0.084 | 1.807 |
Rpim | 0.119 | 0.037 | 0.814 |
Total number of observations | 990145 | 5670 | 47780 |
Number of reflections | 194729 | 1082 | 9743 |
<I/σ(I)> | 5.5 | 10.5 | 1 |
Completeness [%] | 98.7 | 89.3 | 99.5 |
Redundancy | 5.1 | 5.2 | 4.9 |
CC(1/2) | 0.990 | 0.999 | 0.453 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M Hepes pH 7.5, 1.6M Ammonium Sulfate, 2% w/v Peg 1000 |