8PC7
STRUCTURE OF ESTER-HYDROLASE EH3 FROM THE METAGENOME OF MARINE SEDIMENTS AT MILAZZO HARBOR (SICILY, ITALY) COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE
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 | 2020-07-02 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979181 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.755, 189.390, 75.954 |
Unit cell angles | 90.00, 111.93, 90.00 |
Refinement procedure
Resolution | 47.350 - 2.400 |
R-factor | 0.24438 |
Rwork | 0.244 |
R-free | 0.25293 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.440 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP (11.6.04) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.350 | 2.470 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.126 | 0.519 |
Rpim | 0.057 | 0.231 |
Number of reflections | 57906 | 4513 |
<I/σ(I)> | 8.1 | 3.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.7 | 5.8 |
CC(1/2) | 0.993 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 27% PEG3350, 0.1M Bis-Tris pH 6.5 |