6THO

Acylintermediate of glutathione and the mature primitive phytochelatin synthase Alr0975 from Nostoc PCC 7120 at atomic resolution.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	49.283, 57.956, 139.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.210 - 1.090
R-factor	0.1197
Rwork	0.118
R-free	0.14830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6th5
RMSD bond length	0.007
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.210	1.129
High resolution limit [Å]	1.090	1.090
Rmerge	0.056	0.427
Rmeas	0.066	0.503
Rpim	0.034	0.262
Number of reflections	164591	55829
<I/σ(I)>	12.06	2.72
Completeness [%]	98.6	99.33
Redundancy	3.6	3.4
CC(1/2)	0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	16.5% PEG 8000, 0.1M MES pH 5.5, 0.18 M CaAc, 5 mM glutathione cryoprotectant 20% glycerol