8GKZ

Human mitochondrial serine hydroxymethyltransferase (SHMT2) Y105F in complex with PLP, glycine and AGF362 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	2021-06-23
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	158.250, 158.250, 207.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.736 - 2.750
R-factor	0.2173
Rwork	0.215
R-free	0.26700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.664
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]	48.740	2.700
High resolution limit [Å]	2.610	2.610
Rmerge	0.177	3.337
Rmeas	0.189	3.967
Rpim	0.062	2.006
Number of reflections	46865	4154
<I/σ(I)>	13.7	0.8
Completeness [%]	99.1
Redundancy	9.7
CC(1/2)	0.950	0.470

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