4K6Z
The Jak1 kinase domain in complex with compound 37
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 168.574, 42.701, 44.301 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.850 - 2.730 |
| R-factor | 0.2438 |
| Rwork | 0.238 |
| R-free | 0.29710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.290 | 2.880 |
| High resolution limit [Å] | 2.730 | 2.730 |
| Rmerge | 0.095 | 0.495 |
| Number of reflections | 8938 | |
| <I/σ(I)> | 3.9 | |
| Completeness [%] | 98.9 | 98.1 |
| Redundancy | 6.9 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
