32JY

Structure of the pathogenic variant G423S of Human SHMT2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	121.339, 126.009, 135.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.100 - 1.800
R-factor	0.23912
Rwork	0.238
R-free	0.25768
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.740
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.100	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.125	1.432
Rmeas	0.135	1.555
Rpim	0.038	0.445
Number of reflections	191505	9374
<I/σ(I)>	11.3
Completeness [%]	99.9
Redundancy	12.7	12.1
CC(1/2)	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	MORPHEUS screen (Molecular Dimensions) condition D4