4IKH

Crystal structure of a glutathione transferase family member from Pseudomonas fluorescens pf-5, target efi-900003, with two glutathione bound

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 61 2 2
Unit cell lengths	88.189, 88.189, 159.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.608 - 2.100
R-factor	0.2085
Rwork	0.207
R-free	0.23400
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.996
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.917	39.959	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.122	0.039	0.760
Total number of observations		9894	48749
Number of reflections	22195
<I/σ(I)>	13.3	15.7	1
Completeness [%]	99.9	96.9	100
Redundancy	15.2	12.2	15.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Protein (10 mM Hepes pH 7.5, 100 mM NaCl + 5 mM Reduced glutathione), Reservoir (35 % v/v pentaerythritol ethoxylate (15/4 EO/OH) 0.2 M CaCl2, 0.1 M HEPES-NaOH pH 6.5), Cryoprotection (harvested straight from drop), VAPOR DIFFUSION, SITTING DROP, temperature 298K