9O5G

Room-temperature joint X-ray/Neutron structure of Thermus thermophilus SHMT in complex with PLP-Gly external aldimine and 5-methyl-tetrahydrofolate (5MTHF)

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2024-04-24
Detector	LADI III
Wavelength(s)	2.8-3.75
Spacegroup name	P 1 21 1
Unit cell lengths	58.917, 83.683, 95.523
Unit cell angles	90.00, 91.64, 90.00

Refinement procedure

Resolution	36.580 - 2.100
Rwork	0.292
R-free	0.32700
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]	50.700	2.210	1.760
High resolution limit [Å]	2.100	2.100	1.700
Rmerge	0.224	0.495	0.487
Number of reflections	40997	4890	9812
<I/σ(I)>	6.3	2.5	1.8
Completeness [%]	76.6	62.7	96.3
Redundancy	5.2	5.5	3
CC(1/2)	0.989	0.718	0.667

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	50mM NaOAc, 0.5M Li2SO4, 1.0M Ammonium SO4
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	50mM NaOAc, 0.5M Li2SO4, 1.0M Ammonium SO4