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