Table 1. Data collection and refinement statistics.
| Dataset | Hg derivative (peak) | MtbMaK (native) | MtbMaK-maltose |
|---|---|---|---|
| Data collection | |||
| Space group | P6522 | P6522 | P6522 |
| Unit-cell parameters | |||
| a, b, c (Å) | a = b = 97.3, c = 464.0 | a = b = 96.6, c = 459.7 | a = b = 96.7, c = 461.3 |
| α, β, γ (°) | α = β = 90.0, γ = 120.0 | α = β = 90.0, γ = 120.0 | α = β = 90.0, γ = 120.0 |
| Wavelength (Å) | 1.0052 | 1.0000 | 1.0000 |
| Resolution (Å) | 50.00–3.20 (3.31–3.20)a | 50.00–2.40 (2.49–2.40) | 50.00–2.90 (3.00–2.90) |
| Total observation | 282,429 | 910,859 | 195,018 |
| Unique reflections | 22,780 | 51,256 | 29,699 |
| Data completeness (%) | 99.4 (99.1) | 100.0 (100.0) | 99.7 (99.8) |
| Rmergeb | 0.138 (0.753) | 0.082 (0.548) | 0.062 (0.549) |
| I/δ(I) | 16.2 (3.6) | 35.3 (4.2) | 25.5 (3.3) |
| Redundancy | 12.4 (12.5) | 17.6 (9.2) | 6.6 (6.7) |
| Refinement | |||
| Resolution (Å) | 38.31–2.40 | 44.60–2.90 | |
| Reflections used | 50,237 | 28,826 | |
| Rwork/Rfreec | 0.207/0.244 | 0.239/0.281 | |
| No. of non-H atoms | |||
| Chain A/B | 3,349/3,490 | 3,349/3,490 | |
| Ligands and Water | 159 | 56 | |
| Average B factor (Å2) | |||
| Chain A/B | 67.4/63.1 | 116.0/116.9 | |
| Ligands and Water | 50.5 | 113.2 | |
| R.m.s. deviation | |||
| Bond lengths (Å) | 0.017 | 0.021 | |
| Bond angles (°) | 1.249 | 1.699 | |
| Ramachandran plot (%) | |||
| Favored | 96.9 | 96.8 | |
| Allowed | 3.1 | 3.2 | |
| Outliers | 0 | 0 |
aValues in parentheses are for the highest resolution shell.
bRmerge = ΣhΣi|Iih − <Ih>|/ΣhΣi<Ih>, where <Ih> is the mean intensity of the observations of Iih of reflection h.
cRwork = Σh|Fo − Fc|/ΣhFo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h. Rfree is mathematically equivalent to Rwork, but was measured over 5% of the data.