7OPY

Camel GSTM1-1 in complex with S-(p-nitrobenzyl)glutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	50.388, 177.376, 59.420
Unit cell angles	90.00, 115.00, 90.00

Refinement procedure

Resolution	88.690 - 2.050
R-factor	0.1954
Rwork	0.193
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gtu
RMSD bond length	0.008
RMSD bond angle	0.943
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.700	2.110
High resolution limit [Å]	2.050	2.050
Rmeas	0.175
Rpim	0.106
Number of reflections	55058	4146
<I/σ(I)>	5
Completeness [%]	93.5	90.5
Redundancy	3.5	2.8
CC(1/2)	0.984	0.305

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	289	Tris-HCl 100 mM, PEG 4000 24% (w/v), sodium formate 0.2 M, 2.5 mM GTB