4HOJ

Crystal structure of glutathione transferase homolog from Neisseria Gonorrhoeae, target EFI-501841, with bound glutathione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-13
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	49.876, 49.876, 160.236
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.705 - 1.400
R-factor	0.1772
Rwork	0.176
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yy7
RMSD bond length	0.016
RMSD bond angle	1.714
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	160.236	160.236	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.048	0.026	0.515
Total number of observations		14047	48016
Number of reflections	46474
<I/σ(I)>	15.5	22.8	1.5
Completeness [%]	98.8	93.4	97.8
Redundancy	4.6	5.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein (10 mM Hepes, pH 7.5, 100 mM NaCl), Reservoir (0.2 M Calcium Acetate, 0.1 M Imidazole:HCl, pH 8.0, 10% (w/v) PEG 8000), Cryoprotection (reservoir + 20% diethylene glycol), vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP