7AVQ
Crystal structure of haspin in complex with disubstituted imidazo[1,2- b]pyridazine inhibitor (compound 12)
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 | 2015-12-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97626 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.349, 78.009, 86.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.830 - 1.650 |
R-factor | 0.1603 |
Rwork | 0.159 |
R-free | 0.17940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ouc |
RMSD bond length | 0.016 |
RMSD bond angle | 1.610 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 57.830 | 54.490 | 1.740 |
High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
Rmerge | 0.067 | 0.050 | 0.776 |
Rmeas | 0.074 | 0.055 | 0.862 |
Rpim | 0.031 | 0.024 | 0.370 |
Number of reflections | 56638 | 1989 | 8080 |
<I/σ(I)> | 11.9 | 6.4 | 2.2 |
Completeness [%] | 98.3 | 99.5 | 97.1 |
Redundancy | 5.3 | 5 | 5.1 |
CC(1/2) | 0.998 | 0.716 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 63% MPD and 0.1 M SPG, pH 6.5 |