4RI7

Crystal structure of poplar glutathione transferase F1 mutant SER 13 CYS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979690
Spacegroup name	P 21 21 21
Unit cell lengths	55.299, 60.649, 119.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.863 - 1.798
R-factor	0.1528
Rwork	0.150
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ri6
RMSD bond length	0.011
RMSD bond angle	1.301
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.950	1.900
High resolution limit [Å]	1.798	1.798
Rmerge	0.124	0.614
Number of reflections	36838
<I/σ(I)>	11.7	2.1
Completeness [%]	96.5	79
Redundancy	6.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL	6.5	277	30% w/v PEG4000, 100 mM MES sodium, pH 6.5, MICROBATCH UNDER OIL, temperature 277K