Table 1.
Data Collection Statistics
| Construct | PDZ tandem (181‐PA12‐184) | PDZ tandem (181‐PA12‐186) | PDZ tandem (263‐PA12‐266) | PDZ tandem (263‐PA12‐267) | PDZ tandem (263‐PA12‐267) |
|---|---|---|---|---|---|
| Form | Fab‐bound | Fab‐bound | Fab‐bound | Fab‐bound | Fab‐free |
| Space group | P212121 | P212121 | I422 | P4212 | P212121 |
| Cell dimensions | |||||
| a, b, c (Å) | 62.67, 83.04, 188.88 | 49.94, 84.29, 185.91 | 171.93, 171.79, 118.02 | 141.65, 141.68, 78.62 | 49.23, 54.80, 68.32 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| No. of monomers or complexes/a.s.u. | 1 | 1 | 1 | 1 | 1 |
| X‐ray source | PF/BL‐1A | PF/BL‐17A | PF/BL‐1A | PF/BL‐1A | PF/BL‐1A |
| Wavelength (Å) | 1.1000 | 0.9800 | 1.1000 | 1.1000 | 1.1000 |
| Resolution limits (Å) | 48.35–3.20 (3.42–3.20) | 48.23–2.00 (2.05–2.00) | 48.64–4.00 (4.47–4.00) | 50.09–2.60 (2.72–2.60) | 47.25–1.90 (1.94–1.90) |
| No. of unique reflection | 16,978 (3,004) | 54,069 (3,874) | 7,742 (2,144) | 25,220 (3,024) | 15,147 (948) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 99.9 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 6.6 (6.8) | 6.7 (6.7) | 13.5 (12.5) | 17.9 (18.5) | 13.4 (13.2) |
| I/σ(I) | 12.6 (1.8) | 16.1 (2.3) | 12.2 (3.9) | 12.5 (4.1) | 10.6 (2.1) |
| R merge a | 0.124 (1.170) | 0.056 (0.874) | 0.186 (0.744) | 0.183 (0.808) | 0.176 (2.746) |
| CC (1/2) | 0.932 (0.916) | 0.940 (0.873) | 0.996 (0.911) | 0.993 (0.924) | 0.997 (0.790) |
Values in parentheses are for highest‐resolution shell.
a
R merge = ΣhΣi|I i(h)− < I(h) > |/ΣhΣi I(h), where I i (h) is the ith measurement.