Table 1.
Data collection, phasing, and refinement statistics
| Data set | 2B9W–native 1 (PEG 400) | 2B9X–KI soak (PEG 400) | 2BA9–native 2 (PEG 400) | 2B9Y–apo | 2BAB–CLA complex | 2BAC–LnA complex |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Resolution range,* Å | 50–1.86 (1.92–1.86) | 50–2.21 (2.29–2.21) | 50–1.95 (2.02–1.95) | 50–2.2 (2.28–2.20) | 50–2.0 (2.07–2.00) | 40–2.25 (2.33–2.25) |
| Space group | I213 | I213 | C2 | I213 | I213 | C2 |
| Cell dimensions, Å; ° | 160.4 | 160.3 | a = 133.7, b = 60.8, c = 72.2, β = 115.8 | 160.4 | 161.8 | a = 133.7, b = 60.8, c = 71.8, β = 117.7 |
| Unique reflections* | 49,143 (2282) | 58,536 (1322) | 37,527 (3804) | 32,918 (1695) | 46,145 (3465) | 20,816 (356) |
| Multiplicity* | 5.3 (1.9) | 5.9 (1.2) | 4.3 (4.3) | 5.0 (1.9) | 5.2 (1.9) | 3.2 (1.7) |
| Completeness,* % | 98.4 (26.9) | 87.9 (19.7) | 100 (98.1) | 94.3 (49.2) | 97.3 (73.8) | 85.3 (14.7) |
| Mosaicity, ° | 0.49 | 0.85 | 0.65 | 0.96 | 0.57 | 1.05 |
| Rsym,* %† | 9.9 (75.6) | 12.9 (55.5) | 12.3 (61.2) | 8.7 (49.1) | 10.4 (53.3) | 9.0 (24.4) |
| Average I/σ(I)* | 15.2 (1.0) | 12.1 (1.0) | 11.4 (2.5) | 16.5 (1.5) | 13.3 (1.5) | 12.8 (3.0) |
| SIRAS phasing | ||||||
| Resolution, Å | 20–4 | |||||
| No. of iodide sites | 13 | |||||
| FOM/CCmap | 0.56/0.80 | |||||
| Refinement | ||||||
| Resolution range,* Å | 35.9–1.95 (2.00–1.95) | 22.7–2.22 (2.28–2.22) | 46.4–1.95 (2.00–1.95) | 42.9–2.20 (2.27–2.20) | 27.0–2.00 (2.05–2.00) | 40.0–2.30 (2.36–2.30) |
| Rcryst,*‡ % | 16.4 (28.0) | 17.7 (27.1) | 21.3 (27.3) | 15.6 (25.2) | 16.3 (26.9) | 15.8 (18.6) |
| Rfree,*‡ % | 19.0 (32.5) | 21.5 (37.2) | 25.9 (30.5) | 20.4 (29.6) | 20.0 (31.6) | 22.8 (23.2) |
| No. of residues/waters | 424/465 | 423/354 | 423/432 | 423/511 | 426/559 | 424/467 |
| Coordinate error,§ Å | 0.081 | 0.127 | 0.182 | 0.118 | 0.088 | 0.158 |
| rmsd Bonds/angles, Å; ° | 0.015/1.44 | 0.010/1.21 | 0.010/1.22 | 0.013/1.34 | 0.011/1.24 | 0.011/1.31 |
| Ramachandran plot,¶ % | 89.2/10.5/0.3 | 87.3/12.2/0.5 | 89.5/10.0/0.5 | 87.9/11.9/0.3 | 87.9/11.9/0.2 | 89.2/10.5/0.3 |
| Average B values, Å2 | 38.3 ± 8.5 | 48.6 ± 7.2 | 24.3 ± 4.9 | 35.5 ± 8.0 | 40.9 ± 8.5 | 27.3 ± 6.3 |
SIRAS, single isomorphous replacement with anomalous scattering; rmsd, rms deviation.
*Values in parentheses correspond to the highest-resolution shell.
†Rsym = 100·ΣhΣi|Ii(h) − 〈I(h)〉|/ΣhΣiIi(h), where Ii(h) is the ith measurement of reflection h and 〈I(h)〉 is the average value of the reflection intensity.
‡Rcryst = Σ|Fo| − |Fc|/Σ|Fo|, where Fo and Fc are the structure factor amplitudes from the data and the m odel, respectively. Rfree is Rcryst with 5% of test set structure factors.
§Based on maximum likelihood.
¶Calculated using procheck. Numbers reflect the percentage amino acid residues in the core, allowed, and generous allowed regions, respectively.