Table 2.
Data collection and structure refinement statistics.
| PDB code | Crystal I (6A02) | Crystal II (6A07) | Crystal III (6A09) |
|---|---|---|---|
| Space group | F222 | F222 | P222 |
| Unit cell dimensions | |||
| a, b, c (Å) | 88.8, 92.5, 95.5 | 88.8, 92,2, 95.4 | 72.4, 127.9, 170.4 |
| α, β, γ (o) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9793 | 0.9793 | 0.9793 |
| Resolution (Å) | 50.0-1.4 (1.42-1.40)b | 50.0-1.5 (1.53-1.50)b | 50.0-2.3 (2.34-2.30)b |
| Rsyma | 9.5 (27.1) | 8.1 (28.0) | 8.0 (27.7) |
| I/σ(I) | 41.3 (4.7) | 38.3 (5.6) | 29.5 (4.9) |
| Completeness (%) | 98.8 (96.5) | 99.4 (99.5) | 98.5 (91.2) |
| Redundancy | 9.4 | 6.0 | 5.5 |
| Refinement | |||
| Resolution (Å) | 50.0-1.4 (1.43-1.40) | 50.0-1.5 (1.54-1.50) | 50.0-2.3 (2.35-2.30) |
| Number of reflections | 38,242 | 31,146 | 70,194 |
| Rworkc/Rfree | 18.9/21.3 (28.2/29.3) | 18.2/21.5 (22.2/23.5) | 18.0/23.3 (23.1/27.6) |
| Number of atoms | |||
| Protein/water and ion | 1326/198 | 1337/223 | 10668/587 |
| RMSD | |||
| Bond lengths (Å)/angles (o) | 0.005/0.713 | 0.005/0.720 | 0.008/0.839 |
| Ramachandran plot (%) | |||
| Favored/allowed | 98.2/1.8 | 98.8/1.2 | 98.2/1.8 |
| Average B-values (Å2) | |||
| Protein/water and ion | 17.1/27.2 | 19.1/30.0 | 37.4/38.7 |
| Molprobity score | 1.09 (99th percentile; N= 3363, 1.400 ± 0.25 Å) | 1.05 (99th percentile; N = 4775, 1.501 ± 0.25 Å) | 1.35 (100th percentile; N = 8821, 2.293 ± 0.25 Å) |
aRsym= Σ |Iobs – Iavg|/Iobs, where Iobs is the observed intensity of individual reflection and Iavg is the average over symmetry equivalents. bThe numbers in parentheses are statistics from the shell with the highest resolution. cRwork = Σ ||Fo|– |Fc||/Σ |Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated with 10% of the data.