32JN

Structure of the pathogenic variant P157S of Human SHMT2 in the apo open dimeric conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-27
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0596
Spacegroup name	C 1 2 1
Unit cell lengths	94.716, 74.153, 74.349
Unit cell angles	90.00, 108.90, 90.00

Refinement procedure

Resolution	57.190 - 2.658
R-factor	0.20829
Rwork	0.205
R-free	0.26411
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.208
Data reduction software	XDS (Feb 5, 2021 (BUILT 20210323))
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.200	2.704
High resolution limit [Å]	2.658	2.658
Rmerge	0.075	0.465
Number of reflections	13465	501
<I/σ(I)>	11.9	2.1
Completeness [%]	95.1
Redundancy	3.2	1.9
CC(1/2)	0.995	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	MoORPHEUS screen (Molecular Dimensions) condition F9