6C5F

Human D-Dopachrome tautomerase (D-DT)/ macrophage migration inhibitory factor 2 (MIF2) complexed with the selective inhibitor 4-CPPC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-10
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	P 3
Unit cell lengths	83.936, 83.936, 40.479
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.970 - 1.400
R-factor	0.1195
Rwork	0.118
R-free	0.15670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dpt
RMSD bond length	0.025
RMSD bond angle	2.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.040	0.038	0.147
Rmeas	0.042	0.039	0.164
Rpim	0.013	0.010	0.071
Number of reflections	63056	3164	3168
<I/σ(I)>	33.8
Completeness [%]	100.0	100	100
Redundancy	7.9	14.6	5.2
CC(1/2)		0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	293	28% - 34% PEG 4000, 0.1 M sodium citrate tribasic dihydrate, pH 5.8, 0.2 M Ammonium acetate