7POC
An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9796 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.040, 134.790, 184.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.483 - 2.600 |
Rwork | 0.242 |
R-free | 0.31070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tqx |
RMSD bond length | 0.007 |
RMSD bond angle | 1.575 |
Data reduction software | autoPROC |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.483 | 54.480 | 2.700 |
High resolution limit [Å] | 2.600 | 9.730 | 2.600 |
Rmeas | 0.215 | 0.049 | 2.368 |
Rpim | 0.063 | 0.013 | 0.703 |
Number of reflections | 44495 | 976 | 4583 |
<I/σ(I)> | 11.6 | ||
Completeness [%] | 99.7 | ||
Redundancy | 21.8 | 24 | 21.6 |
CC(1/2) | 0.999 | 0.999 | 0.775 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 30 mM magnesium chloride, 30 mM calcium chloride, 100 mM Tris/Bicine pH 8.5, 12.5 % (v/v) MPD, 12.5 % (w/v) PEG 1000 and 12.5 % (w/v) PEG 3350 |