4RFM
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-01-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.006, 69.561, 47.347 |
| Unit cell angles | 90.00, 113.39, 90.00 |
Refinement procedure
| Resolution | 32.470 - 2.100 |
| R-factor | 0.20569 |
| Rwork | 0.203 |
| R-free | 0.26362 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.776 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 32.470 |
| High resolution limit [Å] | 2.100 |
| Number of reflections | 13527 |
| Completeness [%] | 96.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.2 M Magnesium Chloride, 0.1 M Tris.HCl (pH 8.0), 20 % PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
