9EV5
Corynebacterium glutamicum CS176 pyruvate:quinone oxidoreductase (PQO) in complex with FAD and thiamine diphosphate-magnesium ion
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-03 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 104.192, 77.935, 158.044 |
| Unit cell angles | 90.00, 100.63, 90.00 |
Refinement procedure
| Resolution | 155.330 - 1.863 |
| R-factor | 0.2085 |
| Rwork | 0.207 |
| R-free | 0.23950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 9ev3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.950 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 155.330 | 155.330 | 2.064 |
| High resolution limit [Å] | 1.863 | 5.912 | 1.863 |
| Rmerge | 0.204 | 0.084 | 1.361 |
| Rmeas | 0.220 | 0.090 | 1.465 |
| Rpim | 0.083 | 0.034 | 0.538 |
| Total number of observations | 950618 | 48058 | 49728 |
| Number of reflections | 134984 | 6749 | 6749 |
| <I/σ(I)> | 5.83 | 12.75 | 1.59 |
| Completeness [%] | 94.7 | 100 | 66.4 |
| Completeness (spherical) [%] | 64.9 | 100.0 | 12.3 |
| Completeness (ellipsoidal) [%] | 94.7 | 100.0 | 66.4 |
| Redundancy | 7.04 | 7.12 | 7.37 |
| CC(1/2) | 0.990 | 0.993 | 0.563 |
| Anomalous completeness (spherical) | 64.6 | 100.0 | 12.2 |
| Anomalous completeness | 94.5 | 100.0 | 66.6 |
| Anomalous redundancy | 3.6 | 3.8 | 3.7 |
| CC(ano) | -0.494 | -0.707 | -0.046 |
| |DANO|/σ(DANO) | 0.7 | 0.3 | 0.8 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 1.849 Å | 0.757, 0.757, 0.757 |
| 2.030 Å | 0.000, 0.000, 0.000 |
| 2.539 Å | -0.654, -0.654, -0.654 |
| 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 | 6.5 | 291 | 1.6 M tri-sodium citrate, pH 6.5 |
