3WNT
Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Collection date | 2013-08-15 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.170, 68.560, 88.670 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.280 - 2.074 |
R-factor | 0.2239 |
Rwork | 0.222 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.113 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.2) |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.238 | 34.280 | 1.920 |
High resolution limit [Å] | 1.527 | 5.750 | 1.820 |
Rmerge | 0.035 | 0.542 | |
Number of reflections | 75896 | ||
<I/σ(I)> | 8.8 | 11 | 0.7 |
Completeness [%] | 99.4 | 99.6 | 99.5 |
Redundancy | 6.8 | 6.3 | 6.3 |
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 |