9VTA

Crystal structure of Fl3F bound with GSPP

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	2022-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	72.549, 76.290, 114.375
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.700 - 1.570
R-factor	0.1874
Rwork	0.187
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.008
RMSD bond angle	0.947
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.700	1.631
High resolution limit [Å]	1.570	1.570
Number of reflections	88158	8504
<I/σ(I)>	13.13
Completeness [%]	99.7
Redundancy	12.6
CC(1/2)	0.993	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM NaK tartrate tetrahydrate, 22.5% PEG smear broad, 10% v/v ethylene glycol, and 100 mM MES, pH 5.5