3IJJ
Ternary Complex of Macrophage Migration Inhibitory Factor (MIF) Bound Both to 4-hydroxyphenylpyruvate and to the Allosteric Inhibitor AV1013 (R-stereoisomer)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.081 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.236, 67.908, 87.329 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.610 - 1.250 |
| R-factor | 0.163 |
| Rwork | 0.162 |
| R-free | 0.18500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3djh |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.201 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.064 | 0.475 |
| Number of reflections | 110659 | |
| <I/σ(I)> | 16.9 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 4.8 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 310 | 2 M ammonium sulfate, 3% isopropanol, 0.5 M NaCl, 0.1 M tris(hydroxymethyl)aminomethane; mixed in a 1:1 ratio with the protein:substrate:inhibitor complex, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K |
