Table 2. Data collection and structure refinement statistics.
| Diclofenac | Indomethacin | Sulindac sulfide | |
|---|---|---|---|
| Data Collection | |||
| Synchrotron | LNLS | LNLS | ALS |
| Wavelength (λ) | 1.4586 Å | 1.4586 Å | 0.999 Å |
| Space group | C2 | C2 | C2 |
| Unit cell parameters | |||
| a (Å) | 92.40 | 93.04 | 91.77 |
| b (Å) | 62.12 | 62.14 | 63.63 |
| c (Å) | 117.18 | 118.54 | 119.65 |
| β ° | 101.02 | 102.13 | 102.38 |
| Molecules in asymetric unit | 2 | 2 | 2 |
| Resolution range (Å) | 45.04 – 2.50 (2.64 – 2.50) |
38.63 – 2.40 (2.53 – 2.40) |
51.91 – 2.22 (2.34 – 2.22) |
| Unique reflections | 21965 (3111) | 26080 (3799) | 33524 (4898) |
| Multiplicity | 3.0 (3.0) | 4.5 (4.4) | 6.9 (7.1) |
| Completeness (%) | 96.8 (94.8) | 99.8 (100) | 100 (100) |
| Rsyma | 0.06 (0.496) | 0.069 (0.502) | 0.064 (0.471) |
| <I>/<σ(I)> | 11 (2.0) | 12.1 (2.8) | 16.7 (4.2) |
|
B-factor Wilson plot (Å2) |
61.2 |
51.4 |
39.4 |
|
Refinement |
|||
| Rfactorb (%) | 21.21 | 18.82 | 17.24 |
| Rfreeb (%) | 27.40 | 23.96 | 22.26 |
| B-factors | |||
| Protein (2 molecules) | 89.32 | 53.02 | 74.55 |
| Ligands | 95.53 | 64.85 | 96.98 |
| Water | 69.65 | 51.75 | 58.31 |
| rmsd bond lengths (Å) | 0.007 | 0.007 | 0.006 |
| rmsd bond angles (°) | 0.993 | 1.076 | 1.159 |
| Ramachandran outliers | 0 | 0 | 0 |
| PDB | 4XTA | 4XUM | 4XUH |
a values in parameters refer to the last resolution shell
b Rsym: ∑hkl,j (|Ihkl - <Ihkl>|)/∑hkl,j Ihkl, where <Ihkl> is the average intensity for a set of j symmetry-related reflections, and Ihkl is the value of the intensity for a single reflection within a set of symmetry-related reflections.
cRfactor: ∑hkl (||Fo| - |Fc||)/∑hkl |Fo|, where Fo is the observed structure factor amplitude, and Fc is the calculated structure factor amplitude.
d Rfree: ∑hkl,T(||Fo| - |Fc||)/∑hkl |Fo|, where a test set, T (5% of data), is omitted from the refinement.