9BNQ
N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide complexed with Macrophage Migration Inhibitory Factor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2024-04-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.954 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 67.818, 67.818, 148.031 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.900 - 1.090 |
R-factor | 0.1375 |
Rwork | 0.137 |
R-free | 0.15370 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.001 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.8) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.950 | 1.110 |
High resolution limit [Å] | 1.090 | 1.090 |
Rmerge | 0.069 | 1.665 |
Rmeas | 0.070 | 1.782 |
Rpim | 0.014 | 0.613 |
Total number of observations | 3336440 | 49205 |
Number of reflections | 143554 | 6189 |
<I/σ(I)> | 24.1 | 1.4 |
Completeness [%] | 99.2 | |
Redundancy | 23.2 | 8 |
CC(1/2) | 1.000 | 0.411 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.2 uL 11 mg/mL MIF (100 mM Tris-HCl pH 8.0, 200 mM NaCl) were mixed with 0.2 uL of reservoir solution. Sitting drop reservoir contained 33 uL of 2.1 M Ammonium sulfate, 0.1 M Tris pH 7.5, 3% Isopropanol and <5mM N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide (10% DMSO final). Crystal was frozen in a solution of ~25% Glycerol, 75% reservoir |