6AP9

Crystal Structure of hGSTP1-1 with S-nitrosation of Cys101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	78.148, 90.052, 68.872
Unit cell angles	90.00, 98.67, 90.00

Refinement procedure

Resolution	29.318 - 1.550
R-factor	0.1462
Rwork	0.146
R-free	0.18140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3pgt
RMSD bond length	0.019
RMSD bond angle	1.769
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.880	0.400
Rmeas	0.104	0.469
Rpim	0.054	0.243
Number of reflections	68229
<I/σ(I)>	8.8
Completeness [%]	100.0	100
Redundancy	3.7	3.6
CC(1/2)		0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	PEG 8000, MES, Ca(OAc)2