7E4C

Crystal structure of MIF bound to compound11

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 31 2 1
Unit cell lengths	95.414, 95.414, 103.739
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.707 - 1.644
R-factor	0.1736
Rwork	0.173
R-free	0.19050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.015
RMSD bond angle	1.430
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]	47.710	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.108	1.434
Rmeas	0.112	1.490
Rpim	0.029	0.399
Number of reflections	66726	3188
<I/σ(I)>	14.7	1.9
Completeness [%]	99.9	97.7
Redundancy	15.1	13.7
CC(1/2)	0.998	0.696

Crystallization Conditions

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