| Edagtliazone (+ C9) | |
|---|---|
| Data collection | |
| Space group | I4 |
| Cell dimensions | |
| | 128.74, 128.74, 93.67 |
| | 90, 90, 90 |
| Resolution | 33.36–2.1 (2.18–2.1) |
| Rpim | 0.049 (0.299) |
| I / σ(I) | 9.87 (2.83) |
| CC1/2 in highest shell | 0.798 |
| Completeness (%) | 99.31 (99.69) |
| Redundancy | 2.0 (2.0) |
| Refinement | |
| Resolution (Å) | 2.10 |
| No. of unique reflections | 44385 |
| 18.2/21.6 | |
| No. of atoms | |
| Protein | 4354 |
| Water | 473 |
| Protein | 27.30 |
| Ligand | 29.14 |
| Water | 33.73 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.18 |
| Ramachandran favored (%) | 96.28 |
| Ramachandran outliers (%) | 0.93 |
| PDB accession code | 5UGM |
*Values in parentheses indicate highest resolution shell.
| GW9662 (+ C9) | SR16832 (+ C9) | |
|---|---|---|
| Data collection | ||
| Space group | C 1 2 1 | C 1 2 1 |
| Cell dimensions | ||
| 92.57, 61.74, 118.38 | 92.61, 62.08, 118.45 | |
| 90, 102.15, 90 | 90, 102.34, 90 | |
| Resolution | 57.86–2.29 (2.37–2.29) | 45.24–2.73 (2.83–2.73) |
| Rpim | 0.029 (0.613) | 0.045 (0.338) |
| I / σ(I) | 11.90 (1.33) | 10.43 (2.00) |
| CC1/2 in highest shell | 0.757 | 0.832 |
| Completeness (%) | 98.94 (98.00) | 85.06 (74.34) |
| Redundancy | 6.6 (6.8) | 1.8 (1.8) |
| Refinement | ||
| Resolution (Å) | 2.29 | 2.73 |
| No. of unique reflections | 29660 | 15056 |
| 24.9/31.4 | 19.9/28.1 | |
| No. of atoms | ||
| Protein | 4145 | 4187 |
| Water | 243 | 60 |
| Protein | 33.77 | 30.29 |
| Ligand | 45.19 | 39.84 |
| Water | 30.89 | 21.44 |
| Root mean square deviations | ||
| Bond lengths (Å) | 0.009 | 0.009 |
| Bond angles (°) | 1.02 | 1.09 |
| Ramachandran favored (%) | 95.27 | 90.43 |
| Ramachandran outliers (%) | 1.58 | 1.95 |
| PDB accession code | 6AVI | 6AUG |
*Values in parentheses indicate highest resolution shell.
| Arachidonic acid | Oleic acid | GW9662 | GW9662 | Rosiglitazone | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | C 1 2 1 | C 1 2 1 | C 1 2 1 | C 1 2 1 | C 1 2 1 |
| Cell dimensions | |||||
| 93.04, 62.16, 118.96 | 92.93, 62.17, 119.32 | 92.88, 62.10, 119.19 | 92.78, 61.66, 118.63 | 92.83, 61.83, 118.72 | |
| 90, 102.38, 90 | 90, 102.20, 90 | 90, 101.90, 90 | 90, 102.15, 90 | 90, 102.34, 90 | |
| Resolution | 44.97–2.10 (2.12–2.10) | 38.88–1.95 (2.02–1.95) | 38.87–2.2 (2.279–2.2) | 39.51–2.2 (2.279–2.2) | 57.99–2.24 (2.32–2.24) |
| Rpim | 0.039 (0.429) | 0.036 (0.471) | 0.016 (0.277) | 0.014 (0.283) | 0.045 (0.469) |
| I / σ(I) | 10.06 (1.65) | 8.16 (1.34) | 17.06 (2.52) | 17.74 (2.57) | 10.32 (3.02) |
| CC1/2 in | 0.766 | 0.785 | 0.892 | 0.976 | 0.761 |
| Completeness (%) | 98.42 (95.47) | 95.30 (93.96) | 98.34 (97.39) | 98.24 (97.93) | 97.98 (86.12) |
| Redundancy | 1.9 (1.9) | 1.7 (1.6) | 2.0 (2.0) | 2.0 (2.0) | 3.2 (3.1) |
| Refinement | |||||
| Resolution (Å) | 2.10 | 1.95 | 2.20 | 2.20 | 2.24 |
| No. of unique reflections | 38363 | 46478 | 33474 | 32923 | 31810 |
| 21.3/25.7 | 22.5/27.3 | 22.6/26.2 | 22.5/26.6 | 24.4/28.5 | |
| No. of atoms | |||||
| Protein | 4102 | 4102 | 4102 | 4118 | 4081 |
| Water | 411 | 502 | 244 | 232 | 224 |
| Protein | 27.08 | 24.94 | 32.75 | 32.18 | 34.00 |
| Ligand | 43.30 | 40.12 | 46.47 | 50.57 | 48.95 |
| Water | 32.32 | 30.69 | 34.42 | 31.61 | 35.11 |
| Root mean | |||||
| Bond lengths (Å) | 0.008 | 0.009 | 0.009 | 0.010 | 0.008 |
| Bond angles (°) | 1.15 | 1.20 | 1.19 | 1.34 | 0.97 |
| Ramachandran favored (%) | 98.19 | 99.00 | 97.59 | 94.82 | 97.18 |
| Ramachandran outliers (%) | 0.60 | 0.20 | 0.40 | 1.99 | 1.01 |
| PDB accession code | 6MCZ | 6MD0 | 6MD2 | 6MD1 | 6MD4 |
*Values in parentheses indicate highest resolution shell.
Refined coordinates and structure factors are deposited in the Protein Data Bank under accession code 6U9S.
| Data collection | 5A6-CD81 LEL |
|---|---|
| Wavelength (Å) | 0.9792 |
| Space Group | P 21 21 21 |
| Number of crystals | 1 |
| Unit cell dimensions | |
| 40.003, 96.858, 297.091 | |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å) (last shell) | 49.5–2.4 (2.54–2.4) |
| No. of reflections (total/unique) | 293920/46497 |
| Completeness (%) (last shell) | 99.1 (96.8) |
| I/σ(I) (last shell) | 7.94 (0.46) |
| Rmeas (%) (last shell) | 20.5% (355.7%) |
| CC1/2 (%) (last shell) | 99.5 (16.6) |
| Multiplicity | 6.3 |
| Refinement | |
| Number of atoms (protein/solvent) | 7974/358 |
| Rwork/Rfree (%) | 21.44/28.08 |
| R.M.S. deviation (Å) | |
| Bond length | 0.003 |
| Bond angles | 0.537 |
| Ramachandran statistics | |
| Favored | 96.94 |
| Allowed | 3.06 |
| Outliers | 0.00 |