8AQL

High-resolution crystal structure of human SHMT2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9770
Spacegroup name	P 1 21 1
Unit cell lengths	58.928, 125.107, 134.568
Unit cell angles	90.00, 93.58, 90.00

Refinement procedure

Resolution	55.150 - 1.230
R-factor	0.195
Rwork	0.195
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qvl
RMSD bond length	0.011
RMSD bond angle	1.134
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.540	91.540	1.340
High resolution limit [Å]	1.230	3.990	1.230
Rmerge	0.064	0.044	0.697
Rmeas	0.069	0.048	0.753
Rpim	0.027	0.018	0.283
Number of reflections	332491	16620	16627
<I/σ(I)>	13.5	35.6	2.6
Completeness [%]	59.7	99.7	13.4
Redundancy	6.6	7	6.9
CC(1/2)	0.999	0.998	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.3	292	0.1 M BICINE pH 9.3, 22% v/v PEG Smear Board, 50 mM glycine, raltitrexed (powder was added); 1 uL of this solution supplemented with 50% ethylene glycol was added to the drop with crystals for cryoprotection