4MZW

CRYSTAL STRUCTURE OF NU-CLASS GLUTATHIONE TRANSFERASE YGHU FROM Streptococcus sanguinis SK36, COMPLEX WITH GLUTATHIONE DISULFIDE, TARGET EFI-507286

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-18
Detector	ADSC QUANTUM 315
Spacegroup name	P 43 21 2
Unit cell lengths	88.075, 88.075, 163.373
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.15288
Rwork	0.152
R-free	0.19383
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c8e
RMSD bond length	0.008
RMSD bond angle	1.223
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge		0.760
Number of reflections	47570
<I/σ(I)>	9.8	3.5
Completeness [%]	99.3	100
Redundancy	13.2	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		1.1M Malonic Acid, 0.15M Ammonium Citrate Tribasic, 0.072M Succinic Acid, 0.18M DL-Malic Acid, 0.24M Sodium Acetate, 0.3M Sodium Formate, 0.096M Ammonium Tartrate Dibasic, pH 7.0, 5MM GSH, PROTEIN IN 10MM HEPES, PH 7.5, 150MM SODIUM CHLORIDE, 5% GLYCEROL, CRYOPROTECTANT: NONE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K