6TJL

Mature primitive pytochelatin synthase Alr0975 from Nostoc species bound to glutathione

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	CCD
Collection date	2012-09-11
Detector	RAYONIX MX225HE
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	61.389, 47.832, 67.928
Unit cell angles	90.00, 91.80, 90.00

Refinement procedure

Resolution	46.250 - 1.870
R-factor	0.2079
Rwork	0.205
R-free	0.26840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6th5
RMSD bond length	0.016
RMSD bond angle	1.413
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]	46.250	1.937
High resolution limit [Å]	1.870	1.870
Rmerge	0.084	0.841
Rmeas	0.099	0.999
Rpim	0.053	0.535
Number of reflections	32762	3274
<I/σ(I)>	10.22	1.34
Completeness [%]	99.5	99.51
Redundancy	3.3	3.3
CC(1/2)	0.997	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.45	293	15% PEG8000, 0.1 M MES pH 5.45, 0.2 M CaAc