6S3B
Ligand binding domain of the P. putida receptor PcaY_PP in complex with benzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-12-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.390, 69.219, 92.333 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.170 - 1.950 |
R-factor | 0.178 |
Rwork | 0.176 |
R-free | 0.21580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6s18 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.401 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.170 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.082 | 1.110 |
Rmeas | 0.092 | 1.230 |
Rpim | 0.040 | 0.510 |
Number of reflections | 20630 | 2160 |
<I/σ(I)> | 12.17 | 1.5 |
Completeness [%] | 94.1 | 99.91 |
Redundancy | 5.2 | 5.5 |
CC(1/2) | 0.997 | 0.620 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | COUNTER-DIFFUSION | 6.5 | 293 | 30% PEG 8K, 0.1M Na Acetate, 0.1M Na-Cacodylate pH 6.50 |