Table 1.
Crystallographic analysis
| Data collection | ||||
| Data set | Parent | Mersalyl | Me3PbAC | EtHgCl |
| X-ray source | NSLS X4a | Laboratory | CHESS-A1 | CHESS-A1 |
| Wavelength | 1.0397 Å | 1.54 Å | 0.91 Å | 0.91 Å |
| Resolution | 50-2.8 Å | 40-3.5 Å | 40-3.0 Å | 40-4.0 Å |
| Unique refl | 33,401 | 8,827 | 14,560 | 6,029 |
| Completeness | 99.1% | 97.9% | 99.3% | 97.1% |
| Rsym | 6.8% | 10.5% | 7% | 6.1% |
| Reagent conc.* | 1 mM | 2.5 mM | 1 mM | |
| Soaking time* | 6 h | 6 h | 5 h | |
| Number of sites | 4 | 8 | 7 | 8 |
| Phasing power† | 1.45 | 1.11 | 1.1 | |
| Anomalous phasing power† | 0.5 | |||
| Mean f.o.m. 0.45 acentric/0.59 centric | ||||
| Refinement 50-2.8 Å (2σ data) | ||||
| Working R factor: 22.3% Free R factor: 27.4% | ||||
| Rms deviations Bond lengths 0.014 Å Bond angles 1.68° | ||||
Rsym = Σ|Ih− 〈Ih〉|/Σ Ih, where 〈Ih〉 is the average intensity over Friedel and symmetry equivalents. Phasing power = Σ|FH|/Σ∥FPHobs |−|FPHcalc∥. Anomalous phasing power Σ|FH|/Σ∥ADobs|−|ADcalc ∥, where AD is the Bijvoet difference. NSLS is the National Synchrotron Light Source at Brookhaven National Laboratory, and CHESS is the Cornell High Energy Synchrotron Source.
*
See the Materials and Methods section for full details.
†
Acentric.