7EE8

The crystal structure of MIF bound to compound D5

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	2017-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97776
Spacegroup name	P 21 21 21
Unit cell lengths	67.775, 68.144, 86.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.414 - 1.220
R-factor	0.2144
Rwork	0.214
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mif
RMSD bond length	0.008
RMSD bond angle	0.949
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.260
High resolution limit [Å]	1.220	1.220
Rmerge	0.103	1.052
Rmeas	0.107	1.089
Rpim	0.025	0.879
Number of reflections	117071	11499
<I/σ(I)>	27.78	2.76
Completeness [%]	98.7	98.1
Redundancy	17.4	15.4
CC(1/2)	0.937	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	310	2.0M Ammonium sulfate, pH7.50