5HVS
Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Biaryltriazole Inhibitor (3i-305)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-02-26 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 68.531, 69.744, 133.793 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.750 |
| R-factor | 0.1737 |
| Rwork | 0.170 |
| R-free | 0.20560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u18 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.497 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 4.750 | 1.750 |
| Rmerge | 0.054 | 0.029 | 0.175 |
| Rmeas | 0.061 | ||
| Rpim | 0.029 | ||
| Total number of observations | 114815 | ||
| Number of reflections | 32486 | ||
| <I/σ(I)> | 21.8 | ||
| Completeness [%] | 99.2 | 98.1 | 96.7 |
| Redundancy | 3.5 | 5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293.15 | 2.0M ammonium sulfate, 0.1M Tris-HCl pH 8, 3% isopropanol |
