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 |