8UQW
Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 13 keV
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-02-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.630, 86.215, 89.160 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.600 - 1.500 |
R-factor | 0.1848 |
Rwork | 0.184 |
R-free | 0.20610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.182 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.580 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.132 | 4.314 |
Rmeas | 0.134 | 4.367 |
Rpim | 0.021 | 0.673 |
Total number of observations | 4295366 | 212320 |
Number of reflections | 105750 | 5167 |
<I/σ(I)> | 14.2 | 1.3 |
Completeness [%] | 99.7 | |
Redundancy | 40.6 | 41.1 |
CC(1/2) | 1.000 | 0.665 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 100 mM Sodium cacodylate, 14% (v/v) MPD, pH 6.5 |