4IJI

Crystal structure of a glutathione transferase family member from Psuedomonas fluorescens Pf-5, target EFI-900011, with bound S-(propanoic acid)-glutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-08
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	54.763, 190.002, 83.600
Unit cell angles	90.00, 101.67, 90.00

Refinement procedure

Resolution	36.270 - 1.500
R-factor	0.1708
Rwork	0.169
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4id0
RMSD bond length	0.006
RMSD bond angle	1.070
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	95.001	95.001	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.077	0.048	0.575
Total number of observations		63643	189399
Number of reflections	260818
<I/σ(I)>	12.7	14.3	1.4
Completeness [%]	98.2	99.1	96
Redundancy	6	7.5	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (10 mM Hepes pH 7.5, 100 mM NaCl + 5 mM Reduced glutathione); Reservoir (0.02 M Magnesium Chloride 0.1 M HEPES:NaOH pH 7.5 22% (w/v) Polyacrylic Acid 5100); Cryoprotection (20% reservoir, 80% (50% (w/v) Polyacrylic acid); glutathione adduct presumably arising from gluathione attack of free acrylate, benozic acid like molecule of unknown origins, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP