Table 1.
Diffraction Data Collection and Refinement Statistics for the C3c-SCIN and C3b-SCIN Complexesa
| C3c-SCIN | C3b-SCINb | |||
|---|---|---|---|---|
| Data collection | ||||
| Beamline | 22-BM | 22-ID | 22-BM | 22-ID |
| Wavelength (Å) | 1.00 | 1.00 | 1.00 | 1.00 |
| Space group | P21212 | P21212 | P21 | P41212 |
| Cell dimensions | ||||
| a,b,c (Å) | 231.16, 231.50, 68.89 | 214.07, 68.43, 114.93 | 69.11, 217.03, 115.65 | 128.31, 128.31, 469.76 |
| β (°) | 89.99 | |||
| Resolution (Å) | 50-3.5 | 50-4.1 | 50-3.4 | 50-7.5 |
| Unique Reflections | 44,393 | 13,684 | 45,397 | 5,337 |
| Completeness (%) | 93.4 (85.1) | 98.4 (99.0) | 97.5 (93.1) | 97.2 (81.4) |
| Rmerge (%)c | 12.1 (46.6) | 18.1 (49.6) | 16.0 (50.0) | 11.6 (45.3) |
| Redundancy | 7.4 (3.7) | 5.4 (5.1) | 3.4 (2.8) | 10.4 (7.8) |
| I/σI | 10.5 (2.4) | 8.7 (4.1) | 5.0 (2.4) | 13.2 (3.0) |
| Refinement Statistics | ||||
| RCSB Accession Code | 3NSA | 3NMS | 3L3O | 3L5N |
| Complexes per A.U. | 2 | 1 | 2 | 1 |
| Rwork/Rfree (%)d | 26.6/28.8 | 27.1/28.9 | 22.3/27.1 | 26.5/26.8 |
| Mean B-factors (Å2) | 68.6 | 121.2 | 108.1 | 172.3 |
| RMSD | ||||
| bond lengths (Å) | 0.012 | 0.012 | 0.009 | 0.008 |
| bond angles (°) | 1.31 | 1.37 | 1.20 | 1.14 |
| Ramachandran plot (%) | ||||
| Favored | 85.9 | 86.7 | 88.9 | 85.7 |
| Allowed | 11.5 | 11.1 | 10.4 | 12.7 |
| Outlier | 2.6 | 2.2 | 0.8 | 1.6 |
a
Numbers in parentheses are for the highest-resolution shell.
b
Crystallization and data collection on the C3b-SCIN crystals has been published separately 21.
c
Rmerge = ΣhΣi|Ii(h)−<I(h)>|/ΣhΣiIi(h), where Ii(h) is the ith measurement of reflection h and <I(h)> is a weighted mean of all measurements of h.
d
R = Σh|Fobs(h)−Fcalc(h)|/Σh|Fobs|.
Rcryst and Rfree were calculated from the working and test reflection sets, respectively. The test set constituted 5% of the total reflections not used in refinement.