9WFE

Aquifex aeolicus IscS2 with 2 mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	63.960, 61.730, 109.600
Unit cell angles	90.00, 97.55, 90.00

Refinement procedure

Resolution	36.220 - 2.900
R-factor	0.2405
Rwork	0.238
R-free	0.29070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.908
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	3.000
High resolution limit [Å]	2.900	2.900
Rmeas	0.114	1.060
Number of reflections	18468	1781
<I/σ(I)>	13.1	1.73
Completeness [%]	96.9	99.8
Redundancy	6.63	6.76
CC(1/2)	0.998	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	0.2M KBr, 0.2M K-thiocyanate, 0.1M Tris-HCl, 3% (w/v) gamma-PGA (Na+ form, LM), 5% (w/v) PEG 3350