9KRO

Crystal structure of SHMT from E. faecium with mangiferin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	118.820, 118.820, 163.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.070 - 2.250
R-factor	0.1769
Rwork	0.175
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.100	2.330
High resolution limit [Å]	2.250	2.250
Number of reflections	56242	5508
<I/σ(I)>	17.9
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.999	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.01M magnesium chloride, 0.05M MES (pH5.8), 1.9M lithium sulfate, 2mM mangiferin