Table 1.
Data Collection and Refinement Statistics for MmPepT1ECD and RnPepT2ECD
| MmPepT1ECD | MmPepT1ECD-Hga | RnPepT2ECD-Sea | RnPepT2ECD | |
|---|---|---|---|---|
| Space group | P212121 | P212121 | P3221 | P412121 |
| Cell dimensions | ||||
| a, b, c (Å) | 53.48, 70.33, 111.22 | 53.55, 70.37, 111.16 | 95.75, 95.75, 165.93 | 43.1, 43.1, 220.1 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 | 90, 90, 90 |
| Wavelength (λ) | 0.968 | 1.006 | 0.979 | 0.976 |
| Resolution (Å) | 43–2.10 (2.19–2.10) | 70–2.85 (3.05–2.85) | 58–2.81 (2.96–2.81) | 43–2.06 (2.12–2.06) |
| Rmerge | 5.0 (79.8) | 17.2 (75.6) | 15.4 (109) | 6.6 (67.1) |
| MnI/σI | 16.4 (2.7) | 15.1 (4.1) | 12.7 (2.3) | 11.5 (2.3) |
| CC1/2b | 99.9 (48.0) | 99.7 (91.0) | 99.9 (69.7) | 99.8 (63.9) |
| Completeness (%) | 99.5 (99.0) | 99.4 (99.7) | 99.9 (99.9) | 99.3 (99.5) |
| Redundancy | 4.8 (4.8) | 14.0 (14.5) | 9.9 (10) | 4.1 (4.3) |
| Rcullis (%) | 69.2 | 45.1 | ||
| Phasing powerc | 1.492 | 2.468 | ||
| Resolution (Å) | 43.6–2.10 | 58.6–2.81 | 40.1–2.06 | |
| No. of reflections | 24, 975 | 22, 048 | 13, 635 | |
| Rwork/Rfree | 19.7/23.8 | 19.7/24.5 | 19.9/24.0 | |
| Ramachandran favored | 96.6 | 92.5 | 96.3 | |
| Ramachandran outliers | 0.53 | 0.17 | 0 | |
| Rmsd | ||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.010 | |
| Bond angles (°) | 1.18 | 1.31 | 1.25 | |
a
For details on derivatization, see Experimental Procedures.
b
Mn(I) half-set correlation as reported by Aimless.
c
Phasing power = rms(|FH|/((FH + FP) − (FPH))).