7XTX

High resolution crystal structure of human macrophage migration inhibitory factor in complex with methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-02
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	67.520, 68.284, 88.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.140 - 1.280
R-factor	0.1709
Rwork	0.170
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j7q
RMSD bond length	0.005
RMSD bond angle	0.801
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.330
High resolution limit [Å]	1.280	1.280
Number of reflections	104194	10126
<I/σ(I)>	27.4
Completeness [%]	98.3	96.7
Redundancy	6.7
CC(1/2)	1.000	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	283	2.0 M Ammonium sulfate 0.1 M Tris-HCl (pH 8.0) 4 % isopropanol