6I8D
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF BUTYL 4-NITROPHENYL HEXYLPHOSPHONATE
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 | 2018-09-28 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97924 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.250, 88.161, 98.498 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.250 - 3.200 |
R-factor | 0.22972 |
Rwork | 0.227 |
R-free | 0.27593 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jd4 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.057 |
Data reduction software | XDS |
Data scaling software | Aimless (1.11.12) |
Phasing software | MOLREP (11.6.02) |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.250 | 3.420 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.218 | 0.525 |
Rmeas | 0.250 | 0.609 |
Rpim | 0.119 | 0.298 |
Number of reflections | 12184 | 2184 |
<I/σ(I)> | 4.5 | 2.2 |
Completeness [%] | 96.5 | 96.2 |
Redundancy | 4.1 | 3.9 |
CC(1/2) | 0.912 | 0.675 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 45 % PEG P400, 0.1 M BIS-TRIS pH 6.5 |