4Z5Y
The 1.56-angstrom crystal structure of copper(II)-bound PqqB from Pseudomonas Putida
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 108 |
Detector technology | PIXEL |
Collection date | 2014-10-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.03 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 86.202, 86.202, 106.625 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.300 - 1.561 |
R-factor | 0.1373 |
Rwork | 0.136 |
R-free | 0.16570 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.456 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER (2.5.1) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.300 | 29.300 | 1.590 |
High resolution limit [Å] | 1.560 | 8.550 | 1.560 |
Rmerge | 0.081 | 0.092 | 0.812 |
Rpim | 0.032 | 0.041 | 0.317 |
Total number of observations | 438378 | 2508 | 20613 |
Number of reflections | 57676 | ||
<I/σ(I)> | 16.7 | 27.6 | 2.8 |
Completeness [%] | 99.9 | 97.1 | 98.7 |
Redundancy | 7.6 | 6 | 7.4 |
CC(1/2) | 0.994 | 0.984 | 0.787 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 298 | 11% PEG4000, 0.2M NaCl, 25 uM CuCl2, 0.1M Bis-Tris Propane |