7RKA

Crystal structure analysis of Colorado potato beetle glutathione-S transferase LdGSTu1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F2
Synchrotron site	CHESS
Beamline	F2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9686
Spacegroup name	P 1 2 1
Unit cell lengths	58.452, 46.440, 87.192
Unit cell angles	90.00, 91.35, 90.00

Refinement procedure

Resolution	29.220 - 1.800
R-factor	0.1604
Rwork	0.159
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zfg
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.220	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.044	0.249
Rmeas	0.053	0.330
Rpim	0.029	0.213
Number of reflections	42482	3476
<I/σ(I)>	16.28	2.71
Completeness [%]	97.1	79.63
Redundancy	3.2	2
CC(1/2)	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	291	0.1 M MES, pH 6.5, 0.2 M sodium chloride, 20% w/v PEG4000