9B1V
Crystal structure of PqqT with PQQ and Gd3+ 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) | 1.3776 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 39.867, 53.389, 119.465 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.810 - 1.550 |
R-factor | 0.1784 |
Rwork | 0.178 |
R-free | 0.18620 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.599 |
Data reduction software | XDS (20230630) |
Data scaling software | XDS (20230630) |
Phasing software | PHENIX (1.21-5207) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 1.640 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 69177 | 9386 |
<I/σ(I)> | 12.73 | |
Completeness [%] | 96.9 | |
Redundancy | 5.73 | |
CC(1/2) | 0.995 | 0.939 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 1.5 mM PQQ, 20 mM NaCl, 20 mM HEPES pH 7.5, 100 mM citric acid pH 3.8 and 3.0 M NaCl |