8SUI

Joint X-ray/neutron structure of Thermus thermophilus serine hydroxymethyltransferase (TthSHMT) in internal aldimine state with L-Ser bound in a pre-Michalis complex

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2022-08-10
Detector	ORNL ANGER CAMERA
Wavelength(s)	2-4.16
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	0.204
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
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]	14.430	2.380	2.070
High resolution limit [Å]	2.300	2.300	2.000
Rmerge	0.228	0.245	0.459
Rpim	0.097	0.115	0.258
Number of reflections	39816	3920	6227
<I/σ(I)>	10.3	4.7	2.7
Completeness [%]	97.0
Redundancy	5.3	4.4	4.2
CC(1/2)	0.918	0.638	0.667

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