9IS9

human MTHFD2 in complex with LY374571

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 65
Unit cell lengths	115.605, 115.605, 113.326
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.900 - 2.120
R-factor	0.2101
Rwork	0.208
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.931
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	HKL-2000 (2.3.10)
Phasing software	MOLREP (11.0)
Refinement software	PHENIX (1.21.1_5286_000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.200
High resolution limit [Å]	2.120	4.560	2.120
Rmerge	0.061	0.030	0.509
Rmeas		0.034	0.582
Rpim		0.016	0.277
Number of reflections	48738	4844	4856
<I/σ(I)>	11.9
Completeness [%]	99.7	97.1	100
Redundancy	4.3	4	4.4
CC(1/2)		0.998	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	isopropanol, Bis-Tris pH 7.1, PEG 400, PEG 1000