8SUJ

Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state

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	2022-03-29
Detector	MAATEL IMAGINE
Wavelength(s)	2.8-4.5
Spacegroup name	P 1 21 1
Unit cell lengths	58.807, 83.334, 95.568
Unit cell angles	90.00, 91.68, 90.00

Refinement procedure

Resolution	40.000 - 2.300
Rwork	0.210
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	nCNS (1.0.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.780	2.420	2.070
High resolution limit [Å]	2.300	2.300	2.000
Rmerge	0.161	0.281	0.364
Rpim	0.080	0.145	0.118
Number of reflections	32586	4490	6226
<I/σ(I)>	4.3	2.9	3.9
Completeness [%]	85.4	74.7	99.6
Redundancy	4.1	3.8	5.2
CC(1/2)	0.943	0.637	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4