8IX7

Functional significance of serine 13 in the active site of rice Phi-class glutathione S-transferase F3.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	55.960, 48.120, 80.340
Unit cell angles	90.00, 102.33, 90.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.181
R-free	0.20710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bx9
RMSD bond length	0.005
RMSD bond angle	1.204
Data reduction software	DENZO (3.3.20)
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.484	50.162	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.052	0.379
Rmeas	0.086
Rpim	0.045	0.033	0.277
Total number of observations	162265
Number of reflections	45629	1424	6236
<I/σ(I)>	10.5	11.1	1.9
Completeness [%]	98.8	92.3	93.5
Redundancy	3.6	3.4	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	0.2M sodium acetate, 0.1M Tris HCl, 30 % (w/v) polyethylene glycol 4000