Table 2.
Data collection and refinement statistics
| Data collection | PT 684a-NADPH | NADPH |
| PDB number | 3d80 | 3d84 |
| Space group | P21 | P21 |
| Cell dimensions (Ǻ) | 41.48 61.30 43.59 | 41.23 61.17 43.15 |
| β = 117.22 | β = 118.26 | |
| Beamline | SSRL 9-1 | RaxisIV |
| Resolution (Ǻ) | 1.00 | 1.90 |
| Wavelength (Ǻ) | 1.00 | 1.5418 |
| Rmerge | 0.083 (1.08) | 0.034 (0.076) |
| Rsym (%) a,b | 0.100 (1.49) | 0.051 (0.48) |
| Completeness (%) a | 98.3 (97.4) | 90.7(50.5) |
| Observed reflections | 38237 | 14951 |
| Unique reflections | 35455 | 13551 |
| I/σ(I) | 7.3 (0.7) | 13.3 (2.5) |
| Multiplicity a | 3.4 (2.0) | 15.1 (3.4) |
| Refinement and model quality | ||
| Resolution range (Ǻ) | 31.61 - 1.40 | 23.83 - 1.90 |
| No. of reflections | 35455 | 12865 |
| R-factor c | 19.8 | 18.6 |
| Rfree-factor d | 21.3 | 21.0 |
| Total protein atoms | 1665 | 1665 |
| Total ligand atoms | 76 | 60 |
| Total water atoms | 319 | 82 |
| Average B-factor (Ǻ2) | 19.7 | 19.0 |
| Rms deviation from ideal | ||
| Bond lengths (Ǻ) | 0.011 | 0.018 |
| Bond angles (°) | 1.682 | 2.060 |
| Ramachandran plot | ||
| Residues in most favored regions (%) | 91.8 | 93.7 |
| Residues in additional allowed regions (%) | 8.2 | 6.3 |
| Residues in generously allowed regions (%) | 0.6 | 1.1 |
| Residues in disallowed regions (%) | 0.0 | 0.0 |
a
The values in parentheses refer to data in the highest resolution shell.
b
Rsym = ∑h∑i|Ih,i - <Ih>| / ∑h∑i|Ih,i|, where <Ih> is the mean intensity of a set of equivalent reflections.
c
R-factor = ∑|Fobs - Fcalc|/∑Fobs, where Fobs and Fcalc are observed and calculated structure factor amplitudes.
d
Rfree-factor was calculated for R-factor for a random 5% subset of all reflections.