7D32
The TBA-Pb2+ complex in P41212 space group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-12-25 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 27.301, 53.107, 152.492 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.447 - 1.707 |
| R-factor | 0.1898 |
| Rwork | 0.189 |
| R-free | 0.21460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7d31 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.918 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
| Rmerge | 0.146 | 0.079 | 0.432 |
| Rmeas | 0.159 | 0.084 | 0.520 |
| Rpim | 0.059 | 0.027 | 0.281 |
| Total number of observations | 137260 | ||
| Number of reflections | 24087 | 2715 | 2032 |
| <I/σ(I)> | 5.5 | ||
| Completeness [%] | 96.0 | 99.1 | 84.4 |
| Redundancy | 5.7 | 9 | 2.6 |
| CC(1/2) | 0.992 | 0.164 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 10% v/v MPD, 40 mM sodium cacodylate pH 7.0, 12 mM spermine tetra-HCl, and 80 mM sodium chloride |
