6PNM

Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(morpholinosulfonyl)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	57.250, 57.250, 139.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.480 - 1.820
R-factor	0.16807
Rwork	0.166
R-free	0.20814
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eem
RMSD bond length	0.020
RMSD bond angle	2.181
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.860
High resolution limit [Å]	1.820	1.820
Rmeas	0.153	0.459
Rpim	0.034	0.100
Number of reflections	29406	1424
<I/σ(I)>	15.9	6.8
Completeness [%]	100.0	100
Redundancy	20.3	20.7
CC(1/2)	0.997	0.980

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