7PXO
Structure of the Diels Alderase enzyme AbyU, from Micromonospora maris, co-crystallised with a non transformable substrate analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 193 |
Detector technology | PIXEL |
Collection date | 2021-04-23 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 73.570, 61.560, 87.780 |
Unit cell angles | 90.00, 112.96, 90.00 |
Refinement procedure
Resolution | 49.020 - 1.950 |
R-factor | 0.2191 |
Rwork | 0.218 |
R-free | 0.24544 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5dyv |
RMSD bond length | 0.007 |
RMSD bond angle | 1.682 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0425) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.560 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmeas | 0.189 | |
Rpim | 0.076 | 0.938 |
Number of reflections | 52793 | 3710 |
<I/σ(I)> | 7.2 | |
Completeness [%] | 99.8 | |
Redundancy | 6.3 | |
CC(1/2) | 0.989 | 0.293 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.02 M MgCl2, 0.1 M HEPES, 22% Polyacrylic acid sodium salt (MW 5100), pH 7.5 |