9BPE

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

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	2023-02-21
Detector	ORNL ANGER CAMERA
Wavelength(s)	2.0-4.16
Spacegroup name	P 1 21 1
Unit cell lengths	58.764, 83.478, 95.558
Unit cell angles	90.00, 91.52, 90.00

Refinement procedure

Resolution	14.510 - 2.300
Rwork	0.212
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.000

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.510	2.370	2.070
High resolution limit [Å]	2.300	2.300	2.000
Rmerge	0.216	0.266	0.462
Rpim	0.109	0.141	0.279
Number of reflections	38362	3307	6207
<I/σ(I)>	7.3	3.2	2.2
Completeness [%]	92.5	80.1	99.3
Redundancy	4.1	3.7	3.6
CC(1/2)	0.911	0.437	0.730

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, soaked in 40 mM NaOAc pH 5.5, 15% PEG 4000, and 10 mM folinic acid
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	40 mM NaOAc pH 5.5, 1.0 M (NH4)2SO4, and 0.5 M Li2SO4, soaked in 40 mM NaOAc pH 5.5, 15% PEG 4000, and 10 mM folinic acid