6SMR

A. thaliana serine hydroxymethyltransferase isoform 4 (AtSHMT4) in complex with methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	118.856, 120.975, 131.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.300 - 2.120
R-factor	0.1738
Rwork	0.173
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cd0
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.250
High resolution limit [Å]	2.120	2.120
Rmerge	0.095	0.666
Rmeas	0.108	0.760
Number of reflections	106878	17038
<I/σ(I)>	11.6	1.9
Completeness [%]	98.8	98.7
Redundancy	4.2	4.3
CC(1/2)	1.000	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	292	Crystals grew in 80 mM Tris-HCl pH 8.2, 20% PEG3350. Mature crystals were transferred to drops with 80 mM Tris-HCl pH 8.2, 20% PEG3350, 20% ethylene glycol, 50 mM L-serine, and 10 mM MTX. After 24-h incubation, crystals were harvested and vitrified in liquid nitrogen.