5XT6

A sulfur-transferring catalytic intermediate of SufS-SufU complex from Bacillus subtilis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.28229
Spacegroup name	P 65
Unit cell lengths	73.930, 73.930, 367.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.290 - 3.500
R-factor	0.2248
Rwork	0.223
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j8q 2azh
RMSD bond length	0.019
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.290	48.290	3.600
High resolution limit [Å]	3.500	10.000	3.500
Rmerge	0.132	0.022	0.984
Rmeas	0.168	0.028	1.239
Total number of observations	69158
Number of reflections	27470	1188	2191
<I/σ(I)>	7.62	34.41	1.15
Completeness [%]	97.0	97.3	98.2
Redundancy	2.518	2.448	2.602
CC(1/2)	0.992	0.998	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M Potassium nitrate and 20 % (w/v) PEG3350, 5 mM L-cysteine