6PNO

Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-isopropylsulfamoyl)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	57.260, 57.260, 139.991
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.500 - 1.820
R-factor	0.19381
Rwork	0.194
R-free	0.23839
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eem
RMSD bond length	0.015
RMSD bond angle	2.007
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]	50.000	1.850
High resolution limit [Å]	1.820	1.820
Rmeas	0.067	0.427
Rpim	0.002	0.137
Number of reflections	24901	1469
<I/σ(I)>	25.5	5.5
Completeness [%]	100.0	100
Redundancy	10.5	9.5
CC(1/2)	0.999	0.956

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