8TT8

Joint Xray/Neutron structure of Macrophage Migration Inhibitory Factor (MIF) Bound to 4-hydroxyphenylpyruvate at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-07-10
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54148
Spacegroup name	P 21 21 21
Unit cell lengths	68.613, 69.231, 89.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.620 - 2.530
R-factor	0.2214
Rwork	0.219
R-free	0.27050
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.098
RMSD bond angle	1.570
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.690	2.590	1.780
High resolution limit [Å]	1.750	2.500	1.750
Rmerge	0.086	0.349	0.586
Rmeas	0.101	0.398	0.649
Rpim	0.044	0.181	0.310
Number of reflections	43601	964	2366
<I/σ(I)>	10.4	2.2	2.6
Completeness [%]	100.0	67	100
Redundancy	4.7	3.4	4.6
CC(1/2)	0.988	0.679	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	Protein: 1 mM MIF, 10 mM deuterated HPP, 20 mM NaCl in 20 mM Tris (pH 7.4) mixed 1:1 with reservoir containing 2M (NH4)2SO4, 1% isopropanol in 100 mM Tris (pH 7.4).
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	Protein: 1 mM MIF, 10 mM deuterated HPP, 20 mM NaCl in 20 mM Tris (pH 7.4) mixed 1:1 with reservoir containing 2M (NH4)2SO4, 1% isopropanol in 100 mM Tris (pH 7.4).