3SMC
Macrophage Migration Inhibitory Factor (MIF) with Covalently Bound L-sulforaphane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 113 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-08-13 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.638, 95.638, 103.516 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 110.000 - 1.800 |
| Rwork | 0.172 |
| R-free | 0.18630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ebtry 3DJH |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 110.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.104 | 0.502 |
| Number of reflections | 51163 | |
| <I/σ(I)> | 14.7 | 4.2 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 10.8 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 2 M ammonium sulfate, 3% isopropanol, 0.1 M tris(hydroxymethyl)aminomethane; mixed with protein:inhibitor complex in a 1:1 ratio, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
