9ISE

Human MTHFD1 in complex with LY374571

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-27
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	64.973, 200.316, 240.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.480 - 1.990
R-factor	0.2026
Rwork	0.201
R-free	0.24150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.092
Data reduction software	HKL-2000 (2.3.10)
Data scaling software	SCALEPACK
Phasing software	MOLREP (11)
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.060
High resolution limit [Å]	1.990	4.280	1.990
Rmerge	0.064	0.023	0.609
Rmeas		0.028	0.733
Rpim		0.015	0.402
Number of reflections	106614	10645	10612
<I/σ(I)>	11.5
Completeness [%]	98.9	94.9	99.6
Redundancy	3.1	3.1	3.1
CC(1/2)		0.999	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	NPS, Morpheus Buffer System 2 pH 7.5, Morpheus Precipitant Mix 4