4YAN

Crystal structure of LigE in complex with glutathione (GSH) from Sphingobium sp. strain SYK-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00002
Spacegroup name	C 1 2 1
Unit cell lengths	121.006, 96.137, 126.164
Unit cell angles	90.00, 81.52, 90.00

Refinement procedure

Resolution	50.000 - 2.593
R-factor	0.225
Rwork	0.223
R-free	0.26710
RMSD bond length	0.003
RMSD bond angle	0.776
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: dev_1839))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.593
Number of reflections	42163
<I/σ(I)>	6.1
Completeness [%]	97.7
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.1 M Ammonium Citrate, 0.1 M MES pH 5.5, 20% PEG 3,350, 5% Isopropanol