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