Table 1. Data-collection, processing and refinement statistics for the AcdDPN7 apoenzyme and its complex with CoA.
Values in parentheses are for the highest resolution bin.
| Native | Complex | |
|---|---|---|
| Data collection | ||
| Wavelength () | 0.968 | 0.968 |
| Detector | Rayonix 225HE CCD | Pilatus 6M |
| Crystal-to-detector distance (mm) | 183.6 | 441.7 |
| Oscillation angle () | 0.5 | 0.2 |
| No. of images | 360 | 1000 |
| Space group | P21212 | P21212 |
| Unit-cell parameters () | a = 75.6, b = 100.6, c = 118.5 | a = 100.0, b = 233.4, c = 121.2 |
| Resolution range () | 100.651.89 (1.931.89) | 121.292.30 (2.342.30) |
| Total No. of reflections | 225458 (14471) | 617576 (30954) |
| Unique reflections | 69785 (4549) | 126487 (6219) |
| Multiplicity | 3.2 (3.2) | 4.9 (5.0) |
| Completeness (%) | 96.0 (97.8) | 99.9 (99.9) |
| R merge † (%) | 9.9 (72.6) | 8.5 (94.7) |
| R p.i.m. ‡ (%) | 5.1 (38.1) | 5.1 (56.4) |
| Mean I half-set correlation CC1/2 | 0.997 (0.684) | 0.998 (0.816) |
| Mean I/(I) | 12.1 (2.0) | 13.5 (2.0) |
| Refinement statistics | ||
| No. of monomers in the asymmetric unit | 2 | 6 |
| R factor§ (%) | 16.2 | 19.9 |
| R free § (%) | 20.1 | 24.4 |
| Cruickshank’s DPI for coordinate error¶ based on R factor () | 0.1 | 0.3 |
| Wilson plot B factor (2) | 19.0 | 40.8 |
| Average all-atom B factor†† (2) | 22.3 | 54.5 |
| R.m.s.d., bonds§ () | 0.01 | 0.002 |
| R.m.s.d., angles§ () | 1.12 | 0.6 |
| Total No. of atoms‡ | 6920 | 19886 |
| Total No. of water molecules | 831 | 1462 |
| Solvent content (%) | 54.0 | 55.8 |
| Matthews coefficient (3Da1) | 2.6 | 2.7 |
| Ramachandran plot‡‡ (%) | ||
| Most favoured region | 94.2 | 94.0 |
| Additionally allowed region | 5.8 | 5.9 |
| Generously allowed region | 0.0 | 0.1 |
| Disallowed region | 0.0 | 0.0 |
R
merge = 
, where Ii(hkl) is the intensity of areflection and I(hkl) is the mean intensity of all i symmetry-related reflections.
R
p.i.m. = 
, where Ii(hkl) is the intensity of areflection, I(hkl) is the mean intensity of all i symmetry-related reflections and N(hkl) is the multiplicity (Weiss, 2001 ▶).
Taken from PHENIX (Adams et al., 2010 ▶); R free is calculated using 5% of the total reflections that were randomly selected and excluded from refinement.
DPI = [N atoms/(N refl N params)]1/2 RD max C 1/3, where N atoms is the number of atoms included in refinement, N refl is the number of reflections included in refinement, R is the R factor, D max is the maximum resolution of reflections included in refinement and C is the completeness of the observed data; for isotropic refinement, N params 4N atoms (Cruickshank, 1999 ▶).
Taken from BAVERAGE (Winn et al., 2011 ▶).
Taken from PROCHECK (Winn et al., 2011 ▶).