9B1U
Crystal structure of PqqT with PQQ bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 40.004, 53.191, 119.068 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.920 - 1.460 |
| R-factor | 0.1991 |
| Rwork | 0.199 |
| R-free | 0.20710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.589 |
| Data reduction software | XDS (20230630) |
| Data scaling software | XDS (20230630) |
| Phasing software | PHENIX (1.21-5207) |
| Refinement software | PHENIX (1.21-5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.550 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmeas | 0.052 | 0.460 |
| Number of reflections | 42803 | 5315 |
| <I/σ(I)> | 26.57 | |
| Completeness [%] | 94.9 | 73.8 |
| Redundancy | 12.53 | 9.37 |
| CC(1/2) | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20 mM NaCl, 20 mM HEPES pH 7.5, 100 mM citric acid pH 3.8, and 3.0 M NaCl |
