9NAD

Human GSTO1-1 complexed with C5-1

This is a non-PDB format compatible entry.

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	2017-12-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 31 2 1
Unit cell lengths	57.001, 57.001, 139.178
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.568 - 1.994
Rwork	0.184
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.690
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	Aimless
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.568	2.050
High resolution limit [Å]	1.990	1.990
Rmerge	0.067	0.482
Rmeas	0.083	0.578
Rpim	0.036	0.346
Number of reflections	18337	1254
<I/σ(I)>	10.8	2.3
Completeness [%]	98.9	93.9
Redundancy	5.2	5.2
CC(1/2)	0.998	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Reservoir volume consisted of 1 ml of 1.9 M (NH4)2SO4, 200 mM potassium sodium tartrate, 3.4 mM ZnSO4, 16.7 mM citric acid, 1.86 mM tri-sodium citrate. Protein (volume 1 uL) at 8.9 mg/ml in 20 mM Tris pH 8.0, 60 mM NaCl and 1 mM DTT was mixed with 1uL of reservoir solution on a siliconised cover slip.