7D31
The TBA-Pb2+ complex in P41212 space group
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-12-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9793 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 40.017, 40.017, 99.896 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.225 - 1.396 |
R-factor | 0.1274 |
Rwork | 0.126 |
R-free | 0.14820 |
Structure solution method | SAD |
RMSD bond length | 0.007 |
RMSD bond angle | 0.997 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AutoSol |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.450 |
High resolution limit [Å] | 1.396 | 3.020 | 1.400 |
Rmerge | 0.109 | 0.078 | 0.381 |
Rmeas | 0.113 | 0.081 | 0.436 |
Rpim | 0.028 | 0.023 | 0.203 |
Number of reflections | 16599 | 1766 | 1469 |
<I/σ(I)> | 10.6 | ||
Completeness [%] | 97.9 | 93.5 | 89.6 |
Redundancy | 14.4 | 14.1 | 3.8 |
CC(1/2) | 0.997 | 0.767 |
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 |