TABLE 2.
Data collection and refinement statistics
| Apo-TnDhp + ADA | Mono-Zn TnDhp | Di-Zn TnDhp | Di-Zn TnDhp + NCβI | Di-Zn TnDhp + NCβA | Di-Zn TnDhp + hydantoina | |
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Wavelength (Å) | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 | 1.000 |
| Temperature (K) | 110 | 110 | 110 | 110 | 110 | 110 |
| Space group | I4122 | I4122 | I4122 | I4122 | I4122 | I4122 |
| Cell dimensions (Å) | ||||||
| a | 160.82 | 160.99 | 160.48 | 161.20 | 161.08 | 161.03 |
| b | 160.82 | 160.99 | 160.48 | 161.20 | 161.08 | 161.03 |
| c | 94.55 | 93.4 | 93.30 | 93.80 | 94.53 | 93.44 |
| Resolution (Å)a | 30–1.95 (2.1–1.95) | 30–2.0 (2.03–2.00) | 30–1.9 (1.97–1.90) | 30–1.8 (1.86–1.80) | 30–2.0 (2.07–2.00) | 30–2.2 (2.28–2.00) |
| Completeness (%)a | 99.6 (100) | 99.2 (99.6) | 99.7 (99.9) | 99.8 (100) | 100 (100) | 97.6 (99.4) |
| Redundancya | 9.7 (9.5) | 3.3 (3.2) | 8.4 (8.3) | 4.6 (4.5) | 5.0 (5.0) | 4.5 (4.4) |
| 〈I/σI〉a | 25.6 (11.8) | 18.8 (2.2) | 17.4 (3.9) | 18.7 (4.4) | 20.6 (5.5) | 18.0 (6.1) |
| Rsym (%)a,ba | 4.5 (30.2) | 5.6 (33.5) | 8.1 (49.9) | 6.9 (34.1) | 7.6 (33.9) | 7.6 (38.0) |
| Refinement | ||||||
| Resolution (Å) | 30–2.0 | 30–2.0 | 30–2.0 | 30–1.8 | 30–2.0 | 30–2.2 |
| Rworkc/Rfreed (%) | 15.9/19.5 | 17.0/20.4 | 17.6/21.1 | 17.5/20.0 | 17.2/20.3 | 16.6/20.2 |
| No. of atoms | ||||||
| Protein | 3805 | 3759 | 3759 | 3759 | 3759 | 3759 |
| Ligand | 39 (ADA)a | 10 | 9 | 7 | ||
| Zinc | 1 | 2 | 2 | 2 | 2 | |
| Water | 232 | 206 | 216 | 247 | 200 | 170 |
| B-factors (Å2) | ||||||
| Protein | 18.92 | 28.69 | 18.99 | 24.97 | 25.18 | 29.67 |
| Ligand | 39.1 | 41.62 | 57.90 | 73.9 | ||
| Zinc | 37.93 | 17.19/20.02 | 26.34/26.86 | 33.7/39.6 | 39.3/50.1 | |
| Water | 23.21 | 32.13 | 22.92 | 30.30 | 30.14 | 33.50 |
| Root mean square deviations | ||||||
| Bond lengths (Å) | 0.024 | 0.020 | 0.020 | 0.024 | 0.021 | 0.020 |
| Bond angles (degrees) | 2.041 | 1.927 | 1.763 | 2.143 | 1.867 | 1.729 |
a Values in parentheses are for the highest resolution shell.
b Rsym = Σh Σi [Ii (h) - <I(h)>/Σh ΣiIi (h)], where Ii is the ith measurement and <I(h)> is the weighted mean of all measurements of I(h).
c Rwork = Σh|Fo − Fc|/ΣhFo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h.
d Rfree is as Rwork but calculated with 10% of randomly chosen reflections omitted from refinement.