Table 1. Summary of data collection, phasing and refinement statistics.
| Parameter | Native (PDB ID: 4XAL) | Soaked with PbCl2 |
| X-ray source | NSRRC 13C1 | NSRRC 13C1 |
| Wavelength (Å) | 0.9762 | 0.9762 |
| Space group | P6122 | P6122 |
| Unit cell parameters | a = 65.0, b = 65.0, c = 107.9 | a = 65.0, b = 65.0, c = 107.6 |
| α = 90, β = 90, γ = 120 | α = 90, β = 90, γ = 120 | |
| Resolution range (Å) | 30.00–1.87 (1.94–1.87)* | 27.80–1.87 (1.94–1.87)* |
| I/σ(I) | 24.3 (3.2)* | 43.8 (5.81)* |
| Completeness (%) | 99.0 (99.6)* | 100 (97.6) |
| Redundancy | 2.9 (2.8)* | 10.2 (10.2) |
| R sym† | 0.052 (0.289) | 0.047 (0.188) |
| Total reflections | 182 439 | 194 305 |
| Unique reflections | 11 745 | 11 789 |
| AutoSol | ||
| No. of sites | 1 | |
| Initial figure of merit | 0.21 | |
| Figure of merit after density modification | 0.63 | |
| Refinement | ||
| R factor‡/R free§ (%) | 20.8/25.1 | |
| Atoms | 828 | |
| Protein residues | 96 | |
| Solvent molecules | 74 | |
| RMSD bonds (Å) | 0.027 | |
| RMSD angles (°) | 0.77 | |
| Ramachandran quality plot | ||
| In preferred region (%) | 99 | |
| In allowed region (%) | 1 | |
| Outliers (%) | 0 |
NSRRC, National Synchrotron Radiation Research Center (Taiwan, ROC).
*
Values within parentheses represent the highest resolution shell (1.939–1.872 Å).
†
R sym = 100×∑(|Ij−[I]|)/∑(|I|), where the sum is calculated over all observations of a measured reflection (Ij) and [I] is the mean intensity of all the measured observations (Ij).
‡
R factor = 100×∑(|F o|−|F c|)/∑(|F o|), where F o and F c are the observed and calculated structure factors, respectively.
§
R free is equivalent to R factor, but where 5 % of the measured reflections have been excluded from refinement and set aside for cross-validation.