7D33
The Pb2+ complexed structure of TBA G8C mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-03-22 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 78.765, 51.941, 57.063 |
| Unit cell angles | 90.00, 113.59, 90.00 |
Refinement procedure
| Resolution | 25.338 - 2.117 |
| R-factor | 0.2149 |
| Rwork | 0.212 |
| R-free | 0.23980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7d31 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.751 |
| Data reduction software | HKL-3000 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.370 | 37.370 | 2.230 |
| High resolution limit [Å] | 2.117 | 6.690 | 2.120 |
| Rmerge | 0.239 | 0.107 | 0.999 |
| Rmeas | 0.259 | 0.117 | 1.082 |
| Rpim | 0.099 | 0.046 | 0.412 |
| Total number of observations | 2386 | 11669 | |
| Number of reflections | 22836 | 394 | 1744 |
| <I/σ(I)> | 6.7 | 12.6 | 2.4 |
| Completeness [%] | 96.9 | 97.6 | 99.3 |
| Redundancy | 6.7 | 6.1 | 6.7 |
| CC(1/2) | 0.990 | 0.993 | 0.773 |
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, 28 mM spermine tetra-HCl, and 80 mM sodium chloride |
