Table 1.
Data collection and MAD phasing statistics.
| Ca2+ bound | Native (apo) | Edge | SeMet MAD inflection | remote | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength (Å)/(eV) | 0.979 | 0.979 | 0.979/12,661 | 0.979/12,658 | 0.905/13,700 |
| f′/f″ | -- | -- | −9.31/7.76 | −12.5/4.07 | −1.6/3.3 |
| Resolution | 50.0–2.93 | 42.74–1.10 | 50.0–1.92 | 50.0–1.92 | 50.0–1.92 |
| range (Å)a | (3.01-2.93) | (1.14-1.10) | (1.95-1.92) | (1.95-1.92) | (1.95-1.92) |
| Spacegroup | P21 | P212121 | P212121 | P212121 | P212121 |
| Unit-cell parameters | |||||
| a (Å) | 129.30 | 45.95 | 45.27 | 45.27 | 45.33 |
| b (Å) | 45.29 | 60.95 | 61.26 | 61.27 | 61.34 |
| c (Å) | 131.90 | 119.91 | 119.88 | 119.89 | 120.05 |
| β (º) | 116.39 | 90.00 | 90.00 | 90.00 | 90.00 |
| Total observations | 730,522 | 1,203,126 | 736,908 | 733,668 | 907,860 |
| Unique reflections | 30,834 | 133,460 | 26,366 | 26,251 | 26,661 |
| Completeness (%)a | 99.6 (99.4) | 97.2 (94.2) | 98.5 (79.7) | 98.9 (87.0) | 99.6 (99.4) |
| Rmerge#(%)a | 10.4 (49.3) | 12.1 (48.2) | 7.5 (31.2) | 7.3 (30.4) | 7.5 (34.3) |
| Average I/σ(I)a | 13.7 (2.6) | 6.4 (2.0) | 16.6 (3.4) | 6.1 (3.6) | 17.4 (3.3) |
| Redundancya | 3.7 (3.6) | 9.0 (5.98) | 5.2 (4.7) | 5.3 (4.7) | 5.2 (4.9) |
| Mosaicity (º) | 0.72 | 0.36 | 0.47 | 0.51 | 0.48 |
| MAD Phasing | |||||
| Resolution range (Å) | 30.0–2.5 | ||||
| No. of selenomethionines per ASU | 5 | ||||
| Solve peaks (peak heights/σ) | S1=24.0, S2=25.3, S3=24.7, S4=25.0, S5=20.5 | ||||
| Overall SOLVE Z score | 51.8 | ||||
| Figure of merit before density modification | 0.71 | ||||
| Figure of merit after density modification (RESOLVE) | 0.86 | ||||
#
Rmerge = Σhkl Σj |Ij(hkl)−<I(hkl)>|/Σhkl Σj<I(hkl)>, where Ij(hkl) and <I(hkl)> are the intensity of measurement j and the mean intensity for the reflection with indices hkl, respectively
a
Values in parentheses are for the highest resolution shell.