5DB5

Crystal structure of PLP-bound E. coli SufS (cysteine persulfide intermediate) in space group P21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-12
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	59.680, 114.150, 63.110
Unit cell angles	90.00, 116.21, 90.00

Refinement procedure

Resolution	40.200 - 2.750
R-factor	0.1677
Rwork	0.165
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kmj
RMSD bond length	0.005
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.730		2.820
High resolution limit [Å]	2.750	12.290	2.750
Rmerge	0.114	0.047	0.467
Rmeas	0.122	0.051	0.504
Total number of observations	148918
Number of reflections	19720	230	1352
<I/σ(I)>	15.62	37.54	4.38
Completeness [%]	99.1	96.2	93.3
Redundancy	7.55		6.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1:1 or 1:2 protein to reservoir solution (4% PEG3350, 200 mM ammonium citrate), crystals grown over 3 days, cryoprotectant: reservoir solution + 10% PEG400