8T4O

Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF347 inhibitor with no glutamate

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	2021-10-12
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	158.538, 158.538, 208.009
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.783 - 2.680
R-factor	0.2167
Rwork	0.214
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.616
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]	48.783	2.780
High resolution limit [Å]	2.680	2.680
Rmerge	0.468	2.031
Rmeas	0.489	2.156
Rpim	0.138	0.952
Number of reflections	43904	4503
<I/σ(I)>	6.5
Completeness [%]	99.9	99.2
Redundancy	12.3	9.4
CC(1/2)	0.982	0.341

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