6NFI
BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.99987 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.982, 105.550, 38.205 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.030 - 2.410 |
| R-factor | 0.21957 |
| Rwork | 0.217 |
| R-free | 0.24764 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k2p |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.072 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.030 | 2.600 |
| High resolution limit [Å] | 2.410 | 2.410 |
| Rmerge | 0.065 | 0.485 |
| Number of reflections | 11994 | |
| <I/σ(I)> | 10.8 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.8 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 31% w/v PEG5000 MME, 0.1 M MES, pH 6.5, 0.1 M ammonium sulfate |
