4PKK
Crystal structure of Macrophage Migration inhibitory factor in complex with furan-2-ylmethyl)imino methanethiol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2013-09-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.702, 95.702, 103.662 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.850 - 1.780 |
| R-factor | 0.1626 |
| Rwork | 0.162 |
| R-free | 0.18130 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.860 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
| High resolution limit [Å] | 1.780 | 4.830 | 1.780 |
| Rmerge | 0.027 | 0.016 | 0.129 |
| Total number of observations | 421819 | ||
| Number of reflections | 52989 | ||
| <I/σ(I)> | 23.7 | ||
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 8 | 7.8 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 2 M ammonium Sulphate, 3% 2-propanol, 20 mM Tris.HCl, pH 7.5 |
