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 |