TABLE 2.
Data collection and refinement statisticsa
| Parameterb | ΔLoop + 4E10ep | WDWD + 4E10ep | WT unbound |
|---|---|---|---|
| Data collection | |||
| Space group | C2 | C2 | P21 |
| Unit cell | |||
| a, b, c (Å) | 157.5, 44.7, 85.3 | 157.3, 44.9, 86.2 | 44.7, 134.2, 81.9 |
| α, β, γ (°) | 90.0, 113.6, 90.0 | 90.0, 114.5, 90.0 | 90.0, 105.8, 90.0 |
| Resolution (Å) | 36.1–1.70 | 44.5–1.81 | 44.7–2.48 |
| Wavelength | 1.000 | 1.000 | 1.000 |
| No. of observations | 313,934 (31,932) | 265,738 (37,906) | 79,271 (11,742) |
| No. of unique reflections | 59,239 (7,703) | 50,189 (7,203) | 32,268 (4,692) |
| Rmerge (%) | 8.8 (39.1) | 9.9 (66.7) | 7.2 (21.5) |
| Rp.i.m. (%) | 4.2 (21.0) | 4.6 (31.1) | 5.6 (16.4) |
| CC1/2 | 1.00 (0.87) | 1.00 (0.78) | 0.99 (0.93) |
| I/σ | 12.5 (3.3) | 11.9 (2.8) | 9.7 (4.2) |
| Multiplicity | 5.3 (4.1) | 5.3 (5.3) | 2.5 (2.5) |
| Completeness (%) | 98.3 (88.5) | 99.7 (99.1) | 98.4 (98.7) |
| B-factor (Wilson plot) (Å2) | 11.8 | 16.4 | 17.1 |
| Refinement statistics | |||
| Resolution (Å) | 36.1–1.70 | 44.5–1.81 | 44.7–2.48 |
| Reflections (Rwork/Rfree) | 56,860/2,379 | 48,180/2,007 | 30,609/1,632 |
| Rwork/Rfree (%) | 14.7/17.8 | 16.3/18.8 | 18.3/23.1 |
| No. of atoms | |||
| Protein | 3,336 | 3,346 | 6,541 |
| Peptide | 159 | 129 | |
| Solvent | 590 | 412 | 135 |
| Other | 25 | 18 | |
| B-factor (Å2) | |||
| Protein | 24.7 | 27.7 | 25.1 |
| Peptide | 31.9 | 44.8 | |
| Solvent | 35.4 | 33.0 | 20.8 |
| Other | 34.9 | 36.7 | |
| Ramachandran plot (%) | |||
| Preferred | 89.9 | 91.2 | 88.7 |
| Allowed | 9.8 | 8.5 | 11.0 |
| Outliers | 0.3 | 0.3 | 0.3 |
| RMSD bond (Å) | 0.013 | 0.015 | 0.008 |
| RMSD angle (°) | 1.53 | 1.63 | 1.27 |
| Coordinate error (Å) | 0.08 | 0.10 | 0.13 |
| PDB entry code | 5CIN | 5CIL | 5CIP |
a
Statistical values given in parentheses refer to the highest-resolution bin.
b
Rmerge = Σhkl Σi |I(hkl)i − I(hkl)|/Σhkl Σi I(hkl); Rwork = Σhkl|F(hkl)o− [F(hkl)c]|/Σhkl F(hkl)o. Rfree was calculated as Rwork, where F(hkl)o values were taken from ca. 4 to 5% of data not included in the refinement. RMSD, root mean square deviation.