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 |