3UGC
Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-30 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.970, 69.390, 50.800 |
| Unit cell angles | 90.00, 98.98, 90.00 |
Refinement procedure
| Resolution | 19.830 - 1.340 |
| R-factor | 0.1768 |
| Rwork | 0.176 |
| R-free | 0.18910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2b7a |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.9.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.370 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.042 | 0.429 |
| Number of reflections | 79053 | |
| <I/σ(I)> | 17.4 | 3.3 |
| Completeness [%] | 96.1 | 95 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.8M SODIUM MALONATE PH 6.0, 0.1M GLYCINE-PH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
