31SS

Crystal structure of Cysteine Desulfurase domain of Molybdopterin-dependent Ergothioneine Synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	95.182, 83.716, 98.410
Unit cell angles	90.00, 96.66, 90.00

Refinement procedure

Resolution	51.010 - 1.620
R-factor	0.186
Rwork	0.185
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.796
Data reduction software	DIALS (3.18.0)
Data scaling software	DIALS (3.18.0)
Phasing software	PHASER (1.20.1_4487)
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.750	1.650
High resolution limit [Å]	1.620	1.620
Rmerge	0.118	3.086
Rmeas	0.127	3.330
Rpim	0.048	1.241
Total number of observations	671532
Number of reflections	95804	4677
<I/σ(I)>	8	0.2
Completeness [%]	98.5	97.44
Redundancy	7	7.1
CC(1/2)	0.991	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium sulfate, 20% w/v PEG 3350