8AUN
OPR3 Y370F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-06 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 0.967700 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.312, 92.833, 90.151 |
Unit cell angles | 90.00, 99.32, 90.00 |
Refinement procedure
Resolution | 40.110 - 1.490 |
R-factor | 0.1578 |
Rwork | 0.158 |
R-free | 0.17560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hgs |
RMSD bond length | 0.005 |
RMSD bond angle | 0.858 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.110 | 1.545 |
High resolution limit [Å] | 1.490 | 1.490 |
Number of reflections | 241139 | 20980 |
<I/σ(I)> | 9.49 | |
Completeness [%] | 93.8 | |
Redundancy | 1.9 | |
CC(1/2) | 0.994 | 0.874 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 100 mM (Imidazole; MES monohydrate (acid)) pH 6.5; 20 mM Sodium formate; 20 mM Ammonium acetate; 20 mM Sodium citrate tribasic dihydrate; 20 mM Potassium sodium tartrate tetrahydrate; 20 mM Sodium oxamate; 20% v/v Ethylene glycol; 10 % w/v PEG 8000 |