8GKY

Human mitochondrial serine hydroxymethyltransferase (SHMT2) Y105F in complex with PLP, glycine and AGF359 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]	100
Detector technology	CMOS
Collection date	2021-12-08
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	157.971, 157.971, 206.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.515 - 2.770
R-factor	0.2008
Rwork	0.199
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.681
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]	48.520	2.880
High resolution limit [Å]	2.770	2.770
Rmerge	0.508	2.724
Rmeas	0.530	2.846
Rpim	0.149	0.811
Number of reflections	39310	4350
<I/σ(I)>	7.8	1
Completeness [%]	100.0
Redundancy	12.5
CC(1/2)	0.985	0.377

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