Table 1.
Data Collection and Refinement Statistics
| Crystal | Apo_AcrIIC2 | NmeBH+AcrIIC2 | FnoBH+AcrIIC2 | NmeHNH+AcrIIC3 |
|---|---|---|---|---|
| Beam line | SSRF-18U | SSRF-18U | SSRF-18U | SSRF-18U |
| Wavelength (Å) | 0.9785 | 0.9785 | 0.9785 | 0.9785 |
| Space group | P6322 | P21 | P212121 | P64 |
| Unit Cell | ||||
| a, b, c (Å) | 72.0, 72.0, 105.2 | 46.4, 82.0, 76.1 | 49.7, 62.5, 88.8 | 129.1, 129.1, 35.2 |
| α, β, γ (°) | 90, 90, 120 | 90, 96.4, 90 | 90, 90, 90 | 90, 90, 12 0 |
| Resolution (Å) | 50–2.23 (2.30–2.23)a | 50–2.39 (2.43–2.39)a | 50–1.78 (1.81–1.78)a | 50–2.60 (2.66–2.60)a |
| Rmerge | 0.094 (4.078) | 0.097 (0.274) | 0.088 (0.398) | 0.126 (1.319) |
| I/σ(I) | 28.9 (1.0) | 29.6 (6.2) | 26.4 (4.5) | 26.2 (1.7) |
| Completeness (%) | 98.3 (81.3) | 99.8 (99.9) | 99.6 (96.2) | 99.9 (100.0) |
| Redundancy | 35.2 (25.6) | 6.7 (6.6) | 12.7 (11.0) | 17.4 (16.6) |
| Number of unique reflections | 8,250 | 22,256 | 27,092 | 10,567 |
| Rwork/Rfree (%) | 20.6/24.3 | 17.9/22.2 | 17.7/22.3 | 20.5/22.6 |
| Number of non-H atoms | ||||
| Protein | 954 | 4,110 | 2,075 | 2,207 |
| Water | 40 | 93 | 211 | 4 |
| Average B factor (Å2) | ||||
| Protein | 75.0 | 54.3 | 27.4 | 75.0 |
| Water | 74.9 | 44.7 | 36.4 | 63.5 |
| Ramachandran (%) | ||||
| Favored | 100 | 99.2 | 98.7 | 95.8 |
| Allowed | 0 | 0.8 | 1.3 | 4.2 |
| Outliers | 0 | 0 | 0 | 0 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.010 | 0.006 | 0.005 | 0.003 |
| Bond angles (°) | 1.213 | 1.185 | 0.923 | 0.640 |
| Methods to solve the phase | SAD | MR | MR | SAD |
| Estimated Coordinate Error (Maximum-Likelihood Based) | 0.30 | 0.28 | 0.08 | 0.27 |
a
Highest resolution shell (in Å) shown in parentheses.