Table I.
PpBADH data collection and refinement statisticsa
| Data set | NADP+ and benzoate |
|---|---|
| Space group | I4122 |
| Unit cell dimensions | |
| a, b, c (Å) | 195.0, 195.0, 129.1 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution range (Å) | 34.86–2.28 (2.33–2.28) |
| No. reflections | 804 671 |
| No. unique reflections | 56 492 |
| Completeness (%)a | 99.5 (97.2) |
| Redundancya | 14.2 (11.1) |
| Linear Rmergeb | 17.9 |
| CC1/2 (highest-resolution bin) | 0.785 |
| Mean I/σ (I) | 16.9 (1.9) |
| Refinement statistics | |
| Rworkc | 0.190 |
| Rfreed | 0.234 |
| No. of atoms | 7017 |
| Protein | 6664 |
| Cofactor, NAP | 96 |
| Modified cysteine, ZBZ | 28 |
| Water | 229 |
| B-factors (Å2) | |
| Wilson B | 34.6 |
| Protein | 29.3 |
| Cofactor, NAP | 44.1 |
| Modified cysteine, ZBZ | 39.1 |
| Water | 30.5 |
| RMSD (bonds, Å) | 0.004 |
| RMSD (angles, °) | 0.80 |
| Ramachandran favored (%) | 96.88 |
| Ramachandran allowed (%) | 2.89 |
| Ramachandran outliers (%) | 0.23 |
| Clashscore | 3.62 |
| MolProbity score | 1.56 |
aValues in parentheses refer to statistics in the highest-resolution shell.
bLinear Rmerge = Σ|Iobs–Iavg|/ΣIavg.
cRwork = Σ|Fobs–Fcalc|/ΣFobs.
dRfree was calculated as Rwork where 5% of the reflection data was selected at random as a test set and excluded from refinement.
RMSD, root mean square deviation.