4XS2
Irak4-inhibitor co-structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE A1 |
| Synchrotron site | CHESS |
| Beamline | A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-15 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9769 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.970, 139.990, 87.620 |
| Unit cell angles | 90.00, 125.47, 90.00 |
Refinement procedure
| Resolution | 31.470 - 2.730 |
| R-factor | 0.2651 |
| Rwork | 0.264 |
| R-free | 0.28500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nru |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.970 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER-TNT |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.800 |
| High resolution limit [Å] | 2.750 | 7.460 | 2.750 |
| Rmerge | 0.067 | 0.035 | 0.449 |
| Rmeas | 0.081 | 0.042 | 0.551 |
| Rpim | 0.045 | 0.024 | 0.315 |
| Total number of observations | 107286 | ||
| Number of reflections | 36077 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 96.1 | 91.9 | 96.5 |
| Redundancy | 3 | 3 | 2.8 |
| CC(1/2) | 0.997 | 0.831 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 289 | 1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68 |
