8TT9

X-ray structure of Macrophage Migration Inhibitory Factor (MIF) Covalently Bound to 4-hydroxyphenylpyruvate (HPP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	293
Detector technology	CMOS
Collection date	2018-05-04
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	68.570, 68.870, 88.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.220 - 1.680
R-factor	0.1717
Rwork	0.170
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.335
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.220	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.076	2.208
Rmeas	0.085	2.426
Rpim	0.040	1.302
Number of reflections	48464	2461
<I/σ(I)>	16.1
Completeness [%]	100.0	100
Redundancy	7.6	6.4
CC(1/2)	0.998	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2M AMMONIUM SULFATE, 4% ISOPROPANOL, 0.1 M TRIS(HYDROXYMETHYL)AMINOMETHAN; MIXED WITH PROTEIN:INHIBITOR COMPLEX IN A 1:10 RATIO