8UQZ
Round 18 Arylesterase Variant of Phosphotriesterase Bound to Gadolinium(III) 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 | 85.714, 86.138, 89.247 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.860 - 1.610 |
R-factor | 0.1716 |
Rwork | 0.170 |
R-free | 0.19510 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.928 |
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] | 44.620 | 1.640 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.132 | 4.232 |
Rmeas | 0.133 | 4.291 |
Rpim | 0.021 | 0.698 |
Total number of observations | 3380001 | 145095 |
Number of reflections | 84562 | 3978 |
<I/σ(I)> | 21.2 | 1.7 |
Completeness [%] | 98.3 | |
Redundancy | 40 | 36.5 |
CC(1/2) | 0.999 | 0.662 |
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 |