9VT8

Crystal structure of SmiF bound with a substrate peptide and DMASPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 2 21
Unit cell lengths	50.200, 61.950, 118.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.900 - 2.750
R-factor	0.2107
Rwork	0.205
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.013
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.900	2.848
High resolution limit [Å]	2.750	2.750
Number of reflections	10153	987
<I/σ(I)>	21.54
Completeness [%]	99.9
Redundancy	68.3
CC(1/2)	0.992	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.3 M KSCN, 100 mM Tris pH 8-9, 1.04-1.10 M NaK-tartrate tetrahydrate