8TLC

Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and tri-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	2021-12-09
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	158.718, 158.718, 207.155
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.712 - 2.720
R-factor	0.3085
Rwork	0.306
R-free	0.35940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.787
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]	48.712	2.830
High resolution limit [Å]	2.720	2.720
Rmerge	0.341	2.073
Rmeas	0.358	2.239
Rpim	0.106	0.834
Number of reflections	41987	4655
<I/σ(I)>	7.2
Completeness [%]	100.0
Redundancy	11.3
CC(1/2)	0.973	0.279

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