3BBY

Crystal structure of glutathione S-transferase (NP_416804.1) from Escherichia coli K12 at 1.85 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9184, 0.9795, 0.9796
Spacegroup name	P 32 2 1
Unit cell lengths	69.960, 69.960, 92.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.772 - 1.850
R-factor	0.161
Rwork	0.158
R-free	0.19500
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.772	28.772	1.920
High resolution limit [Å]	1.850	3.980	1.850
Rmerge	0.159	0.059	0.791
Number of reflections	22750	4329	4428
<I/σ(I)>	8.16	20.5	2
Completeness [%]	99.7	99.7	98
Redundancy	8.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	NANODROP, 40.0% 2-ethoxyethanol, 0.05M Ca(OAc)2, 0.1M Imidazole pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K