6RWD

Crystal structure of SjGST in complex with GSH and ellagic acid at 1.53 Angstrom resolution

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	2019-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97623
Spacegroup name	P 21 21 21
Unit cell lengths	56.440, 89.260, 91.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.860 - 1.530
R-factor	0.1871
Rwork	0.186
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ua5
RMSD bond length	0.014
RMSD bond angle	1.310
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.860	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.104
Rmeas	0.108
Rpim	0.030
Number of reflections	70333	3463
<I/σ(I)>	12.9	1.1
Completeness [%]	99.6	99.4
Redundancy	12.8	12.7
CC(1/2)	0.999	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	8.5 mg/ml SjGST in 10 mM Tris HCl, pH 7.0 was crystallised in 0.2M sodium chloride, 0.1 M BIS-TRIS, pH 5.5, 25% (w/v) PEG 3350.