Table 1.
Data Collection and Refinement Statistics
| Se-Met LnmK | LnmK-CoA | Tyr62Phe-CoA | |
|---|---|---|---|
| Crystallographic Data | |||
| space group | P6122 | P6122 | P6122 |
| cell dimensions (Å) | A=b=60.2 c=311.2 | a=b=60.5 c=311.0 | a=b=59.7 c=311.1 |
| α=β=90° γ=120° | α=β=90° γ=120° | α=β=90° γ=120 | |
| resolution (Å) | 50.0-2.25 | 30.0-1.76 | 30.0-1.77 |
| observations | 292,008 | 323,621 | 301,960 |
| unique reflections | 16,907 | 34,431 | 32,885 |
| completeness %a | 98.8 (98.8) | 97.7 (72.1) | 98.5 (99.8) |
| I/σ(I)a | 28.7 (30.1) | 16.0 (1.9) | 14.7 (4.8) |
| Rmerge%a,b | 0.074 (0.105) | 0.094 (0.673) | 0.107 (0.570) |
| Refinement | |||
| resolution | 28.1-2.25 | 26.1-1.76 | 29.7-1.77 |
| reflections | 15,889 | 32,402 | 30,964 |
| protein atoms | 2,359 | 2,388 | 2,335 |
| waters | 114 | 99 | 160 |
| overall B-factor (Å2) | 23.1 | 34.7 | 27.4 |
| B-factor protein (Å2) | 22.6 | 34.5 | 27.0 |
| B-factor solvent (Å2) | 23.7 | 37.5 | 31.6 |
| R-factorc | 0.202 | 0.219 | 0.227 |
| R-free | 0.254 | 0.249 | 0.275 |
| RMS bonds (Å) | 0.01 | 0.03 | 0.02 |
| RMS angles (deg) | 1.23 | 2.21 | 1.98 |
| Ramachandran plot % | |||
| most favored | 92.3 | 90.7 | 90.6 |
| allowed | 7.7 | 9.3 | 9.4 |
| disallowed | 0 | 0 | 0 |
a
Values in parentheses indicate statistics for the highest resolution shell.
b
Rmerge = Σ∣I – <I>∣/Σ<I>, where I is the observed intensity and <I> is the average of intensities obtained from multiple observations of symmetry-related reflections.
c
R-factor = Σ∥Fo∣ – ∣Fc∥/Σ∣Fo∣, where Fo and Fc are the observed and calculated structure amplitudes, respectively.