Table 1.
Crystal Parameters, Data and Refinement Collection Statistics
| Low Remote #2 | Peak | Edge | High Remote | Low Remote #1 | AcCoA complex | |
|---|---|---|---|---|---|---|
| Spacegroup | P21 | P21 | P21 | P21 | P21 | P21 |
| Unit Cell parameters (Å, deg) | a=27.3, | a=27.5, | a=27.5, | a=27.7, | a=27.3, | a=27.9, |
| b=60.6, | b=61.0, | b=61.0, | b=61.5, | b=60.6, | b=63.9, | |
| c=29.4, | c=29.6, | c=29.6, | c=29.8, | c=29.4, | c=29.5, | |
| β=91.5 | β=91.5 | β=91.5 | β=91.5 | β=91.5 | β=90.9 | |
| Data Collection statistics | ||||||
| Energy (keV) | 13.380 | 13.484 | 13.480 | 13.580 | 13.380 | 12.658 |
| Wavelength (Å) | 0.92668 | 0.91953 | 0.91980 | 0.91302 | 0.92668 | 0.97949 |
| Resolution rangea (Å) | 20.29–1.15 (1.18–1.15) | 30.53–1.75 (1.79–1.75) | 30.50–1.60 (1.64–1.60) | 30.73–1.60 (1.64–1.60) | 30.28–1.6 (1.64–1.60) | 31.97–2.05 (2.10–2.05) |
| Reflections (measured/unique) | 113509/32713 | 75129/9963 | 97899/12942 | 98688/13263 | 96220/12701 | 27770/6473 |
| Completeness (%) | 95.9 (70.7) | 99.9 | 99.9 (99.5) | 99.9 (99.4) | 99.9 (99.5) | 99.2 (98.0) |
| Rmergeb | 0.039 (0.345) | 0.049 (0.202) | 0.033 (0.156) | 0.042 (0.212) | 0.027 (0.099) | 0.052 (0.251) |
| Redundancy | 3.5 (1.9) | 7.5 (7.2) | 7.6 (7.3) | 7.4 (6.1) | 7.6 (7.5) | 4.3 (3.9) |
| Mean I/σ (I) | 16.5 (2.2) | 17.8 (6.7) | 26.5 (8.4) | 19.7 (5.8) | 33.6 (13.4) | 18.3 (5.0) |
| Refinement | ||||||
| No. reflections (work/test) | 31030/1658 | 5822/636 | ||||
| Rcrystc | 0.148 (0.290) | 0.160 (0.180) | ||||
| Rfreed | 0.170 (0.318) | 0.220 (0.245) | ||||
| R.m.s.d. bonds (Å) | 0.021 | 0.016 | ||||
| R.m.s.d. angles | 2.022 | 1.664 | ||||
| Average B factor (Å2) | 17.8 | 34.0 | ||||
| No. water molecules | 125 | 61 | ||||
| No. ions/cofactors | 11 bromides | 1 CoA | ||||
| PDB code | 1XMT | 2GDB | ||||
| Ramachandran plot, residues in | ||||||
| Most favorable region (%) | 91.6 | 89.9 | ||||
| Additional allowed region (%) | 8.4 | 10.1 | ||||
| Generously allowed region (%) | 0.0 | 0.0 | ||||
| Disallowed region (%) | 0.0 | 0.0 | ||||
a
Values in parentheses are for the highest resolution shell.
b
Rmerge = ΣhΣI|Ii(h) - <I(h)>|/ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
c
Rcryst = Σh| |Fobs|−|Fcalc| |/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively.
d
Rfree was calculated as Rcryst using 5.0% of the randomly selected unique reflections that were omitted from the structure refinement.