9BNR
4-(2-isothiocyanatoethyl)benzenesulfonamide 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 31 2 1 |
Unit cell lengths | 96.333, 96.333, 104.957 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.170 - 1.530 |
R-factor | 0.1632 |
Rwork | 0.163 |
R-free | 0.17770 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.092 |
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] | 48.170 | 1.560 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.063 | 2.311 |
Rmeas | 0.065 | 2.378 |
Rpim | 0.015 | 0.552 |
Total number of observations | 1704479 | 70698 |
Number of reflections | 85163 | 4020 |
<I/σ(I)> | 23.7 | 1.4 |
Completeness [%] | 99.8 | |
Redundancy | 20 | 17.6 |
CC(1/2) | 1.000 | 0.554 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 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 2.0 M Ammonium sulfate, 0.1 M HEPES pH 7.0, 3% Isopropanol and <5mM 4-(2-isothiocyanatoethyl)benzenesulfonamide (10% DMSO final). Crystal was frozen in a solution of ~25% Glycerol, 75% reservoir |