7E4B

Crystal structure of MIF bound to compound 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	66.028, 68.513, 85.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.540 - 1.772
R-factor	0.203
Rwork	0.201
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.010
RMSD bond angle	1.037
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.543	1.810
High resolution limit [Å]	1.770	1.770
Rmerge	0.072	1.380
Rmeas	0.076	1.456
Rpim	0.024	0.457
Number of reflections	38288	2101
<I/σ(I)>	21.6	1.5
Completeness [%]	99.9	98.4
Redundancy	9.8
CC(1/2)	1.000	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	310	2.0M ammonium, 3% isopropanol