7E47

Crystal structure of compound 6 bound to MIF

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	2019-01-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	67.388, 67.713, 88.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.110 - 1.380
R-factor	0.1547
Rwork	0.154
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.015
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.112	1.400
High resolution limit [Å]	1.376	1.380
Rmerge	0.059	1.528
Rmeas	0.062	1.609
Rpim	0.019	0.498
Number of reflections	84320	4052
<I/σ(I)>	22.8	1.4
Completeness [%]	99.9	98.3
Redundancy	10.6
CC(1/2)	1.000	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.0M ammonium sulfate, 3% isopropanol