Table 1.
Data collection and refinement statistics.
| Data Collection Statistics | SeMet, peak | SeMet, inflection | SeMet, remote | Thimerosal, peak | Thimerosal, inflection | Thimerosal, remote |
| Diffraction source | Beamline X-6A, NSLS | Beamline X-6A, NSLS | Beamline X-6A, NSLS | Beamline X-6A, NSLS | Beamline X-6A, NSLS | Beamline X-6A, NSLS |
| Wavelength (Å) | 0.9787 | 0.9792 | 0.9000 | 1.0053 | 1.0089 | 0.9700 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 |
| Detector | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 210 | ADSC Quantum 210 |
| Resolution range (Å)a | 20.0–2.30 (2.38–2.30) | 20.0–2.30 (2.38–2.30) | 20.0–2.30 (2.38–2.30) | 20.0–2.40 (2.49–2.40) | 20.0–2.40 (2.49–2.40) | 20.0–2.40 (2.49–2.40) |
| Spacegroup | P6122 | P6122 | P6122 | P6122 | P6122 | P6122 |
| Unit cell | ||||||
| a, b, c (Å) | 102.1, 102.1, 92.2 | 102.1, 102.1, 92.2 | 102.1, 102.1, 92.2 | 102.5, 102.5, 92.3 | 102.5, 102.5, 92.3 | 102.5, 102.5, 92.3 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Total number of observations | 991,381 (57,210) | 501,580 (28,454) | 550,678 (52,246) | 776,078 (36,542) | 394,520 (17,590) | 423,798 (23,240) |
| Number of unique reflections | 12,866 (1237) | 13,002 (1236) | 13,070 (1273) | 11,261 (1089) | 11,552 (1073) | 11,607 (1129) |
| Average multiplicity | 77.0 (46.2) | 38.6 (23.0) | 42.1 (41.0) | 68.9 (33.6) | 34.1 (16.4) | 36.5 (20.6) |
| Completeness (%) | 98.3 (97.4) | 99.4 (97.3) | 99.7 (99.7) | 96.5 (96.0) | 98.9 (95.0) | 99.4 (100) |
| Mean I/sigma(I) | 81.6 (5.3) | 58.0 (3.8) | 53.8 (4.6) | 86.2 (7.0) | 62.1 (4.9) | 59.5 (4.9) |
| Estimated Wilson B-factor (Å2) | 50.4 | 50.2 | 49.8 | 50.3 | 50.3 | 50.4 |
| R-mergeb | 0.058 (0.990) | 0.054 (0.954) | 0.065 (1.091) | 0.054 (0.582) | 0.050 (0.570) | 0.058 (0.648) |
| R-measc | 0.058 (1.00) | 0.055 (0.975) | 0.066 (1.105) | 0.055 (0.591) | 0.050 (0.588) | 0.059 (0.665) |
| R-pimd | 0.007 (0.145) | 0.009 (0.201) | 0.010 (0.171) | 0.006 (0.100) | 0.008 (0.142) | 0.010 (0.144) |
| CC1/2e | 1.000 (0.949) | 1.000 (0.911) | 1.000 (0.945) | 1.000 (0.971) | 1.000 (0.934) | 1.000 (0.937) |
| CCanomf | 0.912 (0.053) | 0.591 (0.034) | 0.648 (−0.002) | 0.942 (0.030) | 0.754 (0.035) | 0.843 (0.015) |
| Refinement and Model Statistics | ||||||
| Resolution range (Å)a | 19.82–2.30 (2.38–2.30) | |||||
| Number of reflections usedg | 23,358 (2209) | |||||
| Reflections used for R-freeg | 1134 (1 2 1) | |||||
| Rwork | 0.201 (0.279) | |||||
| Rfree | 0.224 (0.341) | |||||
| Solvent content (%) | 48.0 | |||||
| Number of non-hydrogen atoms | ||||||
| Protein | 1805 | |||||
| Solvent | 24 | |||||
| Average B-value (Å2) | 72.0 | |||||
| RMS deviations from ideality | ||||||
| Bonds (Å) | 0.002 | |||||
| Angles (°) | 0.50 | |||||
| Residue distribution in Ramachandran plot | ||||||
| Most favored region (%) | 99.1 | |||||
| Allowed (%) | 0.9 | |||||
| Outliers (%) | 0.0 | |||||
| Clashscore | 1.92 | |||||
Values in parentheses refer to the highest resolution shell.
Rmerge is calculated by the equation Rmerge = Σhkl Σi |Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl), where Ii(hkl) is the ith measurement.
Rmeas (or redundancy-independent Rmerge) is calculated by the equation Rmeas = Σhkl[N/(N − 1)]1/2 Σi |Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl), where Ii(hkl) is the ith measurement and N is the redundancy of each unique reflection hkl.60
Rpim is calculated by the equation Rpim = Σhkl[1/(N − 1)]1/2 Σi |Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl), where Ii(hkl) is the ith measurement and N is the redundancy of each unique reflection hkl.61
CC1/2 is the correlation coefficient between two randomly chosen half data sets.62
CCanom is the CC1/2 value calculated for anomalous data.
F(+) and F(−) were treated as distinct reflections during refinement.