Table 2.
Data collection and refinement statistics
| Data collection statistics | |
| Space group | P212121 |
| Unit-cell parameters (Å) | a=65.2, b=67.1, c=101.0 |
| Resolution range (Å) | 50.0–2.05(2.12–2.05) |
| Reflections (measured/unique) | 268119/28980 |
| Crystal to detector distance | 150 mm |
| Completeness (%) | 99.9(100.0) |
| Rmerge* (%) | 10.1(58.1) |
| Multiplicity | 9.4(7.8) |
| I/σ(I) | 34.1 (4.7) |
| Refinement statistics | |
| Resolution range (Å) | 42.5–2.05 |
| Rwork/Rfree (%) | 16.2/22.1 |
| Estimated coordinate error (R/Rfree) | 0.21/0.18 |
| No. of atoms | |
| Protein | 4248 |
| Zinc | 7 |
| Chloride | 2 |
| Water | 258 |
| Average B-factor (Å 2 ) | |
| Protein | 23.2 |
| Zinc | 16.4 |
| Chloride | 16.9 |
| Water | 26.4 |
| R.m.s.d. bond lengths (Å) | 0.017 |
| R.m.s.d. bond angles (°) | 1.75 |
| Ramachandran plot, residues in (%) | |
| Most favorable regions | 87.4 |
| Additional allowed regions | 10.7 |
| Generously allowed regions | 0.4 |
| Disallowed regions | 1.5 |
Values in parentheses are for the outer shell.
*
Rmerge = Σhkl Σi |Ii(hkl) - <I(hkl)>|/Σhkl Σi |Ii(hkl), where <Ii(hkl)> is the intensity of an observation, <I(hkl)> in the mean value for that reflection and the summations are over all equivalents.