8GKS

Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF291 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	2020-10-08
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	157.927, 157.927, 206.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.539 - 2.990
R-factor	0.2253
Rwork	0.223
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.537
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]	48.539	3.150
High resolution limit [Å]	2.990	2.990
Rmerge	0.862	3.537
Rmeas	0.897	3.686
Rpim	0.245	1.029
Number of reflections	31441	4485
<I/σ(I)>	4
Completeness [%]	100.0	100
Redundancy	13.2	12.8
CC(1/2)	0.928	0.313

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