7E45

Crystal structure of compound 7 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	2018-10-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	67.315, 67.914, 86.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.810 - 1.433
R-factor	0.1623
Rwork	0.161
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.011
RMSD bond angle	1.268
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]	47.810	1.460
High resolution limit [Å]	1.430	1.430
Rmerge	0.067	1.165
Rmeas	0.070	1.223
Rpim	0.030	0.511
Number of reflections	73421	3456
<I/σ(I)>	20	2.2
Completeness [%]	99.8	96.7
Redundancy	10.8	10.7
CC(1/2)	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	2.0 M ammonium sulfate, 0.1 M Tris pH 7.0, 3% isopropanol