4WR8
Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-180)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97920 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 138.644, 138.644, 266.586 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.600 |
| R-factor | 0.22485 |
| Rwork | 0.222 |
| R-free | 0.28048 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.390 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.193 | |
| Number of reflections | 80508 | |
| <I/σ(I)> | 7.8 | 1.65 |
| Completeness [%] | 99.3 | 99.6 |
| Redundancy | 4.3 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293.15 | 2.0M ammonium sulfate, 0.1M Tris-HCl pH 7, 3% isopropanol |
