10YN

Joint X-ray/neutron structure of E53Q mutant of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT)

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ORNL High Flux Isotope Reactor BEAMLINE CG4D
Synchrotron site	ORNL High Flux Isotope Reactor
Beamline	CG4D
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2024-10-02
Detector	MAATEL IMAGINE
Wavelength(s)	2.8 - 4.5
Spacegroup name	P 1 21 1
Unit cell lengths	58.819, 83.522, 95.425
Unit cell angles	90.00, 91.64, 90.00

Refinement procedure

Resolution	40.000 - 2.400
Rwork	0.236
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	LAUEGEN
Data scaling software	LSCALE
Phasing software	PHASER
Refinement software	nCNS (1.0.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.800	2.520	1.710
High resolution limit [Å]	2.400	2.400	1.650
Rmerge	0.183	0.301	0.361
Rpim	0.101	0.171	0.251
Number of reflections	28304	1083	10773
<I/σ(I)>	3.8	2.3	2.5
Completeness [%]	77.3	62.4	97.1
Redundancy	3.5	3.1	2.4
CC(1/2)	0.957	0.686	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	40 mM NaOAc, pH 5.5, 1M ammonium sulfate, 0.5 M lithium sulfate
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	40 mM NaOAc, pH 5.5, 1M ammonium sulfate, 0.5 M lithium sulfate