Table 5.
Refinement statistics for wt and mutant Acs
| Wild-type AMP + | R194A | R584A | R584E | K609A CoA + | V386A CoA + | |
|---|---|---|---|---|---|---|
| Acetate + CoA | Propyl-AMP | Propyl-AMP | Propyl-AMP | PropylAMP | Propyl-AMP | |
| Rcrysta | 18.6% (22.6%) | 18.0% (20.3%) | 17.8% (28.1%) | 18.8% (23.0%) | 18.8% (23.5%) | 16.8% (17.7%) |
| Rfreea | 24.7% (34.1%) | 22.0% (26.6%) | 23.3% (37.0%) | 24.5% (32.8%) | 23.7% (27.5%) | 21.1% (24.3%) |
| Wilson B-factor | 38.3 Å2 | 24.9 Å2 | 26.3 Å2 | 31.2 Å2 | 29.6 Å2 | 27.8 Å2 |
| Average B-factor (all atoms) | 23.9 Å2 | 24.0 Å2 | 23.2 Å2 | 24.2 Å2 | 24.6 Å2 | 25.3 Å2 |
| Average B-factor (N-term)b | (A) 20.2 Å2 | (A) 20.8 Å2 | (A) 20.2 Å2 | (A) 22.3 Å2 | (A) 20.8 Å2 | (A) 22.0 Å2 |
| (B) 22.5 Å2 | (B) 24.3 Å2 | (B) 25.0 Å2 | (B) 24.6 Å2 | (B) 26.2 Å2 | (B) 26.4 Å2 | |
| Average B-factor (C-term)b | (A) 36.4 Å2 | (A) 33.1 Å2 | (A) 28.3 Å2 | (A) 30.2 Å2 | (A) 31.8 Å2 | (A) 28.9 Å2 |
| (B) 2.1 Å2 | (B) 24.4 Å2 | (B) 22.4 Å2 | (B) 25.7 Å2 | (B) 25.6 Å2 | (B) 29.8 Å2 | |
| Average B-factor (Solvent) | 18.9 Å2 | 29.8 Å2 | 26.8 Å2 | 20.7 Å2 | 23.4 Å2 | 25.8 Å2 |
| Solvent Molecules | 162 | 625 | 600 | 239 | 384 | 316 |
| Average B-factor (Propyl-AMP)b,c | (A) 15.3 Å2 | (A) 14.6 Å2 | (A) 12.3 Å2 | (A) 17.2 Å2 | (A) 15.6 Å2 | (A) 18.3 Å2 |
| (B) 16.5 Å2 | (B) 16.9 Å2 | (B) 14.0 Å2 | (B) 19.7 Å2 | (B) 19.2 Å2 | (B) 20.7 Å2 | |
| Average B-factor (CoA)b | (A) 46.3 Å2 | (A) 48.3 Å2 | (A) 45.9 Å2 | |||
| (B) 44.4 Å2 | (B) 53.9 Å2 | (B) 44.8 Å2 | ||||
| rms deviations (lengths, angles) | 0.014 Å, 1.53° | 0.011 Å, 1.14° | 0.011 Å, 1.23° | 0.013 Å, 1.40° | 0.012 Å, 1.33° | 0.012 Å, 1.35° |
a
The number in parentheses represents the value for the highest resolution shell.
b
A and B refer to the two protein chains within the asymmetric unit.
c
For the wild-type enzyme, the average B-value is shown for AMP. The average B-value for acetate atoms is 55.6 and 60.5 for the A and B subunits.