4OSF
4-(2-isothiocyanatoethyl)phenol inhibitor complexed with Macrophage Migration Inhibitory Factor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-12-18 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 96.060, 96.060, 103.950 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.096 - 1.620 |
R-factor | 0.1986 |
Rwork | 0.197 |
R-free | 0.22270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4f2k |
RMSD bond length | 0.007 |
RMSD bond angle | 1.036 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 30.100 |
High resolution limit [Å] | 1.620 |
Number of reflections | 62538 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 1.9M ammonium sulfate, 100mM Tris pH 8.0, 200mM NaCl, 4%(v/v) 2-propanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |