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 |