6TH5

Crystal structure of mature wildtype primitive Phytochelatin synthase from Nostoc spec. - Alr0975

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	2012-03-15
Detector	RAYONIX MX-225
Wavelength(s)	0.918410
Spacegroup name	P 1 21 1
Unit cell lengths	61.356, 46.670, 68.583
Unit cell angles	90.00, 92.26, 90.00

Refinement procedure

Resolution	34.260 - 1.990
R-factor	0.2013
Rwork	0.199
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2btw
RMSD bond length	0.005
RMSD bond angle	0.554
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]	34.260	2.061
High resolution limit [Å]	1.990	1.990
Rmerge	0.115	0.665
Rmeas	0.151	0.879
Rpim	0.098	0.570
Number of reflections	26211	4465
<I/σ(I)>	6.59	1.29
Completeness [%]	97.4	98.45
Redundancy	2.2	1.9
CC(1/2)	0.987	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	16% PEG 8000, 0.1 M MES pH 5.5, 0.2 M calcium acetate