9QD3

Gluthathion-S-Transferase StyI of Gordonia rubripertincta CWB2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	51.820, 121.580, 178.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.670 - 1.700
R-factor	0.1786
Rwork	0.177
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RobettaFold model
RMSD bond length	0.004
RMSD bond angle	0.615
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.670	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.208	2.128
Rmeas	0.227	2.317
Rpim	0.089	0.909
Number of reflections	124542	12315
<I/σ(I)>	6.76	0.73
Completeness [%]	100.0	99.93
Redundancy	6.4	6.4
CC(1/2)	0.994	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	StyI (12 mg/ml), 1 mM GSH, 0.2 M Sodium acetate,0.1 M Sodium cacodylate pH 6.5, 27-33%(w/v) PEG8000