Table I.
Crystallographic Statistics for the PXR-PNU142721 Complex
| Resolution (Å) (highest shell) | 41.3–2.8 (2.87–2.80) |
| Space group | P43212 |
| Unit cell dimension (Å) | a=b= 92.3, c = 84.4 |
| No. of total reflections | 9394 |
| No. of unique reflections | 8944 |
| Rsym (%) (highest shell)a | 9.4 (53.0) |
| Completeness (%) (highest shell) | 99.5 (96.9) |
| Mean I/σ (highest shell) | 42.0 (5.1) |
| Rcryst (%) (highest shell)b | 23.8 (27.6) |
| Rfree (%) (highest shell)c | 28.9 (42.8) |
| RMSD | |
| Bond lengths (Å) | 0.033 |
| Bond angles (°) | 2.5 |
| Dihedral angles (°) | 23.6 |
| Number of atoms | |
| Protein | 2105 |
| Solvent | 15 |
| Ligand | 20 |
a
where I is the observed intensity and 〈I〉 is the average intensity of multiple symmetry-related observation of the reflection.
b
where Fobs and Fcalc are the observed and calculated structure factors, respectively.
c
for 5% of the data not used at any stage of the refinement.