Values in parentheses are for the highest resolution shell.
| Ligand bound (PDB code) | 1-Chloronaphthelene (4hjl) | Benzamide (4hkv) | Ethylbenzene (4hm3) | Ethylphenylsulfide (4hm2) | Indan (4hm4) |
|---|---|---|---|---|---|
| Resolution range (Å) | 44.7–1.5 (1.55–1.50) | 47.9–1.6 (1.71–1.65) | 15.9–1.5 (1.55–1.50) | 47.9–1.6 (1.72–1.60) | 15.9–1.5 (1.55–1.50) |
| Unit-cell parameters (Å) | |||||
| a = b | 139.9 | 140.1 | 139.9 | 140.0 | 140.1 |
| c | 208.4 | 208.5 | 208.3 | 208.3 | 208.2 |
| Total reflections | 883187 | 898724 | 490726 | 366476 | 836020 |
| Unique reflections | 124386 (12332) | 94230 (9183) | 124136 (11929) | 101718 (19301) | 124179 (11784) |
| Multiplicity | 7.1 (6.8) | 9.5 (9.1) | 3.9 (2.5) | 3.6 (3.4) | 6.7 (4.3) |
| Completeness (%) | 99.47 (99.48) | 100 (100) | 99.52 (96.57) | 97.3 (93.2) | 99.4 (95.1) |
| Mean I/σ(I) | 11.9 (3.7) | 9.4 (2.5) | 7.3 (1.8) | 12.3 (4.4) | 9.6 (2.5) |
| Wilson B factor (Å2) | 13.5 | 17.74 | 13.23 | 12.17 | 13.9 |
| R merge | 0.066 (0.368) | 0.104 (0.537) | 0.097 (0.517) | 0.064 (0.503) | 0.101 (0.584) |
| R factor | 0.145 (0.199) | 0.165 (0.231) | 0.165 (0.328) | 0.167 (0.426) | 0.158 (0.285) |
| R free | 0.177 (0.262) | 0.202 (0.259) | 0.203 (0.347) | 0.206 (0.385) | 0.196 (0.326) |
| No. of atoms | |||||
| Total | 5995 | 6197 | 6067 | 6091 | 5848 |
| Macromolecules | 5083 | 5083 | 5093 | 5083 | 5083 |
| Ligands | 68 | 66 | 73 | 93 | 66 |
| Water | 844 | 1048 | 901 | 915 | 699 |
| Protein residues | 638 | 638 | 638 | 653 | 653 |
| R.m.s.d., bond lengths (Å) | 0.006 | 0.007 | 0.007 | 0.007 | 0.006 |
| R.m.s.d., angles (°) | 1.19 | 1.2 | 1.15 | 1.14 | 1.16 |
| Ramachandran favored (%) | 97 | 97 | 97 | 97 | 97 |
| Ramachandran outliers (%) | 0 | 0.16 | 0.16 | 0.16 | 0.32 |
| Average B factor (Å2) | 18.3 | 23.1 | 17.7 | 18.5 | 18.6 |