8KG1

Crystal structure of the cargo cysteine desulfurase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03845
Spacegroup name	P 31 2 1
Unit cell lengths	112.092, 112.092, 120.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.040 - 2.100
R-factor	0.1511
Rwork	0.149
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.137	0.075	1.740
Rmeas	0.141	0.077	1.793
Rpim	0.032	0.018	0.429
Total number of observations	957416
Number of reflections	51350	2748	2550
<I/σ(I)>	7.8
Completeness [%]	100.0	100	100
Redundancy	18.6	18.1	17.4
CC(1/2)	0.995	0.996	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	The reservoir solution consisted of 0.1mM Bis-Tris pH6.5 and 9-24%w/v PEG10000. Protein crystals grew by vapor diffusion at 16℃ in sitting drops. Yellow crystals with a hexagonal morphology appeared within 24 h and reached their full size after 5-7 days.