TABLE 1.
Data collection and refinement statistics
| spSRw | spSRw·AMP-PCP | spSRm·serine | |
|---|---|---|---|
| Data collection | |||
| PDB ID | 1V71 | 1WTC | 2ZR8 |
| Space group | C2221 | C2221 | C2 |
| Unit cell | |||
| a | 69.47 | 69.43 | 59.54 |
| b | 148.17 | 148.09 | 72.88 |
| c | 64.20 | 64.66 | 64.81 |
| β | 90 | 90 | 101.73 |
| Diffraction data | |||
| Resolution (Å) | 1.70 | 1.90 | 2.20 |
| No. of reflections | |||
| Unique | 35,931 | 26,679 | 13,894 |
| Completeness (%) | 97.4 (85.4)a | 100 (100)a | 99.2 (94.7)a |
| Rmerge (%)b | 5.5 (30.3)a | 7.2 (25.8)a | 8.6 (28.6)a |
| I/σ(I) | 28.1 (2.4)a | 7.1 (2.2)a | 15.2 (3.3)a |
| Refinement | |||
| Resolution limits (Å) | 10.0–1.70 | 10.0–1.90 | 10.0–2.20 |
| R-factor (%) | 21.96 | 22.84 | 17.05 |
| Rfree (%) | 24.85 | 26.63 | 21.68 |
| Deviations | |||
| Bond lengths (Å) | 0.006 | 0.007 | 0.006 |
| Bond angles (deg) | 1.20 | 1.24 | 1.28 |
| Mean B-factors | |||
| Main chain atoms (Å2) | 21.54 | 21.62 | 20.89 |
| Side-chain atoms (Å2) | 25.13 | 23.79 | 23.99 |
| Hetero atoms (Å2) | 15.70 | 17.36 | 21.70 |
| Water atoms (Å2) | 32.91 | 29.88 | 29.06 |
| Procheck | |||
| Favored | 91.3 | 90.6 | 93.5 |
| Additionally allowed | 8.3 | 9.4 | 7.6 |
| Generously allowed | 0.4 | 0.0 | 0.4 |
| Disallowed | 0.0 | 0.0 | 0.0 |
a The values in the parentheses are for highest resolution shells (1.76-1.70, 1.97-1.90, and 2.28-2.20 Å) in spSRw, spSRw·AMP-PCP, and spSRm·serine, respectively.
bRmerge = 
hkl i |Ihkl,i − 〈Ihkl〉|/hkl i Ihkl,i, where I = observed intensity and 〈I〉 = average intensity for multiple measurements.