9WF8

Aquifex aeolicus IscS2 with 4 mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-19
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.052
Spacegroup name	P 21 21 21
Unit cell lengths	61.860, 64.060, 209.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.200 - 3.500
R-factor	0.2288
Rwork	0.227
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.600
High resolution limit [Å]	3.500	3.500
Rmeas	0.245	1.510
Number of reflections	11036	873
<I/σ(I)>	9.48	2.21
Completeness [%]	99.5
Redundancy	13.4
CC(1/2)	0.994	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Magnesium chloride, 0.1M Na-cacodylate, 10% (w/v) PEG 3000