Table 1.
Crystallographic data and refinement statistics
| Processed data | HKf* | RRf* | HK*-RR* | HK-RR* |
|---|---|---|---|---|
| Wavelength (Å) | 0.92 | 0.87 | 0.98 | 0.87 |
| Resolution (Å) | 72.98-2.70 (2.85-2.70) | 35.74-1.80 (1.88-1.79) | 48.34-3.00 (3.16-3.00) | 46.32-3.10 (3.27-3.10) |
| Rmerge (%) | 0.057 (0.337) | 0.078 (0.279) | 0.060 (0.389) | 0.071 (0.401) |
| Rpim (%) | 0.023 (0.13) | 0.030 (0.107) | 0.036 (0.226) | 0.035 (0.198) |
| Mean I/δ(I) | 21.0 (5.6) | 19.7 (7.6) | 15.0 (3.7) | 17.9 (4.1) |
| N° reflections (observed/unique) | 60367/8277 (8550/1162) | 84433/10950 (11971/1566) | 43627/12140 (6406/1750) | 108863/22038 (15794/3160) |
| Completeness (%) | 99.5 (99.2) | 100.0 (100.0) | 98.3 (98.9) | 99.9 (100.0) |
| Redundancy | 7.3 (7.4) | 7.7 (7.6) | 3.6 (3.7) | 4.9 (5.0) |
| Space group | C2221 | I222 | I222 | C2221 |
| a=81.96 | a=53.98 | a=75.71 | a=119.32 | |
| Cell dimensions (Å) | b=160.38 | b=58.06 | b=85.31 | b=143.93 |
| c=43.89 | c=71.47 | c=185.59 | c=138.97 | |
| Refined data | ||||
| Rfactor (%) | 0.236 | 0.186 | 0.209 | 0.202 |
| Rfree (%) | 0.279 | 0.223 | 0.252 | 0.253 |
| Asymmetric unit composition | 1 HK | 1RR | 1HK:1RR | 2HK:2RR |
| N° protein atoms | 1890 | 976 | 2856 | 5842 |
| N° water molecules | 44 | 91 | 13 | 13 |
| N° ligand/ion | 1 | 5 | 4 | 14 |
| RMSD | ||||
| Bond deviation (Å) | 0.009 | 0.008 | 0.005 | 0.004 |
| Angle deviation (°) | 1.3 | 1.3 | 1.0 | 0.9 |
| Media B-factor (Å2) | ||||
| Main chain | 70.3 | 11.4 | 72.7 | 71.3 |
| Side chain | 71.2 | 13.5 | 75.2 | 73.2 |
| All atoms | 70.7 | 12.4 | 73.9 | 72.2 |
| Ramachandran Map (%) | ||||
| Favoured | 96.88 | 99.15 | 94.89 | 96.81 |
| Allowed | 3.12 | 0.85 | 4.83 | 3.06 |
| Disallowed region | 0 | 0 | 0.28 | 0.14 |
| PDB accession code | 4JAU | 4JA2 | 4JAS | 4JAV |
Values in parentheses correspond to data for the highest resolution shell
Rmerge = ΣhklΣi | I(hkl)i - <I(hkl)> | / ΣhklΣi<I(hkl)i>
Rpim = Σhkl√(1/(n-1)) Σi | I(hkl)i - <I(hkl)> | /ΣhklΣi I(hkl)i
Rfactor= Σ∥Fo|−|Fc∥/Σ|Fo|
Rfree is the Rfactor calculated with 5 to 7% of the total unique reflections chosen randomly and omitted from refinement.