4MDC

Crystal structure of glutathione S-transferase from Sinorhizobium meliloti 1021, NYSGRC target 021389

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	182.181, 53.508, 111.123
Unit cell angles	90.00, 115.88, 90.00

Refinement procedure

Resolution	29.800 - 1.780
R-factor	0.1629
Rwork	0.161
R-free	0.19040
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.680
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.780	4.830	1.780
Rmerge	0.075	0.047	0.721
Number of reflections	93167
<I/σ(I)>	10.5		2.1
Completeness [%]	99.9	99.2	100
Redundancy	5.2	4.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.2 ul of 12.6 mg/ml protein in 20mM HEPES pH 7.5, 150 mM NaCl, 10% Glycerol, 0.1% Sodium Azide and 0.5mM TCEP were mixed with 0.2 ul of The Cryos Suite condition #80 (8.5% PEG 1000; 8.5% PEG 8000; 15% glycerol) and equilibrated against 1.9 M NaCl in QIAGEN EasyXtal 15-Well Tool plate, VAPOR DIFFUSION, SITTING DROP, temperature 289K