8T4P

Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and di-glutamate AGF347 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	293
Detector technology	CMOS
Collection date	2021-11-10
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 65 2 2
Unit cell lengths	159.288, 159.288, 208.649
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.791 - 2.801
R-factor	0.2604
Rwork	0.258
R-free	0.30020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.607
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.791	2.930
High resolution limit [Å]	2.800	2.800
Rmerge		0.702
Rmeas		0.772
Rpim		0.318
Number of reflections	203843	26923
<I/σ(I)>	9.4	2.2
Completeness [%]	92.0
Redundancy	5.7
CC(1/2)	0.980	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	277	20 mM sodium phosphate pH 7.5, 100 mM NaCl, 0.2 mM EDTA, and 0.5 mM TCEP and PLP loaded His-SHMT2 concentrated to 0.01 to 0.02 mM