8UQX
Round 18 Arylesterase Variant of Apo-Phosphotriesterase Measured at 9.5 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) | 1.3051 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 85.868, 86.498, 89.303 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.930 - 1.520 |
| R-factor | 0.194 |
| Rwork | 0.193 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.930 |
| 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] | 44.650 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.098 | 3.407 |
| Rmeas | 0.100 | 3.473 |
| Rpim | 0.020 | 0.665 |
| Total number of observations | 2660079 | 127877 |
| Number of reflections | 101871 | 4875 |
| <I/σ(I)> | 15.7 | 1.2 |
| Completeness [%] | 99.2 | |
| Redundancy | 26.1 | 26.2 |
| CC(1/2) | 0.999 | 0.475 |
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 |
