7FI4

Structure of AcrIF13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	F 2 3
Unit cell lengths	263.847, 263.847, 263.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.970 - 3.030
R-factor	0.234
Rwork	0.232
R-free	0.27230
Structure solution method	SAD
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	AutoSol
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.140
High resolution limit [Å]	3.030	3.030
Number of reflections	57676	2939
<I/σ(I)>	21.24
Completeness [%]	99.9
Redundancy	31.1
CC(1/2)	0.997	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	Sodium malonate monohydrate