8GKU

Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and AGF355 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	2021-10-21
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	158.324, 158.324, 207.650
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.708 - 3.060
R-factor	0.2152
Rwork	0.213
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.566
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]	48.710	3.250
High resolution limit [Å]	3.060	3.060
Rmerge	0.391	2.350
Rmeas	0.408	2.464
Rpim	0.116	0.722
Number of reflections	29676	4699
<I/σ(I)>	8.6	1
Completeness [%]	100.0
Redundancy	12.4
CC(1/2)	0.990	0.435

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