6PNN

Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-(2-methoxyethyl)-N-methylsulfamoyl)phenyl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-11-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 31 2 1
Unit cell lengths	57.160, 57.160, 139.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.420 - 2.100
R-factor	0.17048
Rwork	0.168
R-free	0.20959
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eem
RMSD bond length	0.017
RMSD bond angle	1.955
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	2.160
High resolution limit [Å]	2.100	2.100
Rmeas	0.101	0.242
Rpim	0.031	0.074
Number of reflections	16146	1298
<I/σ(I)>	16.6	9.5
Completeness [%]	100.0	100
Redundancy	10.3	10.6
CC(1/2)	0.997	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	1.7-2.2 M ammonium sulfate, 100 mM sodium citrate, 0.1 M sodium potassium tartrate, 0.75 mM zinc sulfate