9EV3
Corynebacterium glutamicum pyruvate:quinone oxidoreductase (PQO) purified from bacteria grown in acetate minimal medium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-01 |
Detector | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) | 0.8856 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 68.044, 119.072, 155.305 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 17.670 - 1.219 |
R-factor | 0.1766 |
Rwork | 0.176 |
R-free | 0.19220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3eya |
RMSD bond length | 0.013 |
RMSD bond angle | 1.200 |
Data reduction software | autoPROC |
Data scaling software | Aimless (0.7.13) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.652 | 77.652 | 1.322 |
High resolution limit [Å] | 1.219 | 3.666 | 1.219 |
Rmerge | 0.121 | 0.077 | 2.122 |
Rmeas | 0.126 | 0.080 | 2.210 |
Rpim | 0.036 | 0.023 | 0.616 |
Total number of observations | 1763362 | 86994 | 91606 |
Number of reflections | 144969 | 7248 | 7248 |
<I/σ(I)> | 10.77 | 27.47 | 1.67 |
Completeness [%] | 94.1 | 99.9 | 59.7 |
Completeness (spherical) [%] | 77.6 | 99.9 | 18.2 |
Completeness (ellipsoidal) [%] | 94.1 | 99.9 | 59.7 |
Redundancy | 12.16 | 12 | 12.64 |
CC(1/2) | 0.997 | 0.996 | 0.694 |
Anomalous completeness (spherical) | 77.2 | 99.9 | 17.8 |
Anomalous completeness | 94.0 | 99.9 | 59.2 |
Anomalous redundancy | 6.3 | 6.5 | 6.5 |
CC(ano) | -0.198 | -0.228 | -0.014 |
|DANO|/σ(DANO) | 0.6 | 0.6 | 0.6 |
Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
1.289 Å | 1.000, 1.000, 1.000 |
1.409 Å | 0.000, 0.000, 0.000 |
1.228 Å | 0.000, 0.000, 0.000 |
Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 22 % (w/v) PEG 4000, 0.2 M (NH4)2SO4, 0.1 M sodium acetate |