8GKW

Human mitochondrial serine hydroxymethyltransferase (SHMT2) 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	2020-10-08
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	158.195, 158.195, 207.072
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.426 - 2.380
R-factor	0.1914
Rwork	0.190
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.534
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]	48.620	2.130
High resolution limit [Å]	2.090	2.090
Rmerge	0.117	1.701
Rmeas	0.124	1.994
Rpim	0.038	1.001
Number of reflections	82023	2527
<I/σ(I)>	14.5	0.5
Completeness [%]	90.6
Redundancy	14.5
CC(1/2)	0.996	0.253

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