6HTA

Crystal structure of glutathione transferase Xi 3 mutant C56S from Trametes versicolor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.99187
Spacegroup name	C 1 2 1
Unit cell lengths	144.903, 56.653, 93.793
Unit cell angles	90.00, 107.17, 90.00

Refinement procedure

Resolution	47.637 - 1.850
R-factor	0.1842
Rwork	0.182
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gca
RMSD bond length	0.012
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.117	0.383
Rmeas	0.144	0.470
Rpim	0.083	0.268
Number of reflections	58873
<I/σ(I)>	7.7	1.6
Completeness [%]	94.8	97.3
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		277	20% (w/v) polyethylene glycol 8,000, 0.1M pH 6.5 sodium cacodylate buffer and 0.2M magnesium acetate