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 |