6SMN

A. thaliana serine hydroxymethyltransferase isoform 2 (AtSHMT2) in complex with methotrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-10
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	115.031, 130.401, 150.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.000 - 1.630
Rwork	0.125
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cd0
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.000	1.730
High resolution limit [Å]	1.630	1.630
Rmerge	0.087	1.160
Rmeas	0.093	1.240
Number of reflections	279297	44247
<I/σ(I)>	18.3	2
Completeness [%]	99.8	98.5
Redundancy	8.2	7.8
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	3 uL of the protein solution and 2 uL of reservoir solution: 90% Hampton Research Index F8 (0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, and 25% polyethylene glycol 3350). Mature crystals were transferred to drops with the original screen conditions supplemented with 20% ethylene glycol, 50 mM L-serine, and 10 mM MTX. After 24-h incubation, crystals were harvested and vitrified in liquid nitrogen.