6RB0
STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF METHYL 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 | 2018-12-19 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97936 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 83.077, 86.090, 97.611 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.040 - 2.350 |
R-factor | 0.17842 |
Rwork | 0.177 |
R-free | 0.21246 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6i8f |
RMSD bond length | 0.006 |
RMSD bond angle | 1.492 |
Data reduction software | XDS |
Data scaling software | Aimless (1.11.17) |
Phasing software | MOLREP (11.6.04) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.040 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.149 | 0.646 |
Rmeas | 0.164 | 0.712 |
Rpim | 0.069 | 0.296 |
Number of reflections | 29764 | 2895 |
<I/σ(I)> | 8.6 | 2.9 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 5.5 | 5.6 |
CC(1/2) | 0.991 | 0.818 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 24% PEG3350, 0.2M NaF |