Table I.
Statistics for X-ray Data Processing and Model Refinement
| Compound | 1 | 2 | 3 | 4 | 5 | 6 |
|---|---|---|---|---|---|---|
| PDB accession no. | 3PIX | 3PIY | 3PIZ | 3PJ1 | 3PJ2 | 3PJ3 |
| Data processing | ||||||
| Cell dimensions | ||||||
| a (Å) | 70.0 | 70.9 | 71.3 | 71.7 | 71.4 | 71.6 |
| b (Å) | 104.4 | 105.0 | 105.3 | 104.8 | 104.8 | 105.4 |
| c (Å) | 38.0 | 38.1 | 38.1 | 38.2 | 38.0 | 38.1 |
| Wavelength (Å) | 0.9795 | 0.9795 | 0.9795 | 0.9804 | 0.9795 | 1.0000 |
| Resolution (Å) | 40.00−1.85 | 40.00−2.55 | 40.00−2.20 | 40.00−2.00 | 50.00−1.75 | 40.00−1.85 |
| Total no. reflections | 376,882 | 98,448 | 171,910 | 251,581 | 197,275 | 504,429 |
| No. unique reflectionsa | 22,572 (1492) | 9,339 (805) | 13,820 (909) | 20,034 (1881) | 27,449 (1755) | 24,080 (1560) |
| Multiplicitya | 5.2 (3.6) | 4.9 (3.3) | 4.0 (2.1) | 6.9 (5.0) | 3.9 (2.2) | 5.7 (1.8) |
| Completeness (%)a | 92.6 (63.2) | 95.4 (85.5) | 91.6 (61.8) | 99.6 (96.8) | 92.7 (60.0) | 95.0 (63.1) |
| I/σ(I)a | 13.7 (2.1) | 6.1 (2.1) | 9.0 (2.3) | 13.2 (2.8) | 15.6 (2.4) | 8.4 (1.9) |
| Rsymab (%) | 7.6 (44.8) | 18.1 (50.3) | 13.5 (27.8) | 13.5 (39.3) | 6.7 (23.5) | 15.7 (71.7) |
| Refinement | ||||||
| Resolution (Å) | 37.96−1.85 | 38.04−2.55 | 38.04−2.21 | 59.2−2.00 | 42.22−1.75 | 38.12−1.85 |
| No. reflections | 21,384 | 8860 | 13,089 | 18,971 | 26,007 | 22,792 |
| No. atoms | 2373 | 2227 | 2123 | 2213 | 2220 | 2114 |
| Rcrystc (%) | 22.7 | 22.5 | 22.5 | 22.1 | 22.9 | 23.3 |
| Rfreec (%) | 26.6 | 29.5 | 28.2 | 25.7 | 26.3 | 25.4 |
| Rmsd bond length (Å) | 0.007 | 0.014 | 0.008 | 0.007 | 0.006 | 0.007 |
| Rmsd bond angles (°) | 1.09 | 1.49 | 1.01 | 0.98 | 0.96 | 0.95 |
| Mean B value (Å2) | 30.0 | 28.3 | 38.6 | 24.7 | 31.6 | 29.7 |
| Water molecules | 148 | 38 | 72 | 174 | 142 | 96 |
a
Number in parenthesis are values for the highest of 10 resolution shells.
b
Rsym = Σhkl |〈I〉 – I|/Σhkl|I|.
c
Rcryst = Σhkl|〈Fo〉 – Fc|/Σhkl|Fo|. Rfree is calculated the same way using a random 5% test set of reflections.