Table 1. Crystallographic data.
| ATX+7HCS | ATX+TUDCA | ATX+LPA+TUDCA | |
|---|---|---|---|
| PDB identifier | 5DLT | 5DLV | 5DLW |
| Data collection | |||
| Space group | P1 | P1 | P 21 21 21 |
| Cell dimensions | |||
| a, b, c (Å) | 53.67, 63.48, 70.72 | 62.88, 77.83, 92.44 | 63.20, 93.05, 149.68 |
| α, β, γ (°) | 98.72, 105.80, 99.97 | 83.84, 79.29, 77.08 | 90,90,90 |
| Resolution (Å)* | 44–1.60 (1.63–1.60) | 47–2.00 (2.03–2.00) | 46–1.80 (1.83–1.80) |
| Rmerge (%) | 7.5 (59.8) | 11.5 (122) | 15.2 (240) |
| CC1/2 | 1.00 (0.44) | 0.99 (0.34) | 1.00 (0.26) |
| Average I/σI | 6.7 (0.8) | 5.6 (0.8) | 8.6 (1.0) |
| Completeness (%) | 92.1 (88.9) | 97.9 (92.0) | 99.8 (99.3) |
| Redundancy | 2.0 (1.9) | 3.6 (3.5) | 5.9 (5.8) |
| Refinement | |||
| Resolution (Å) | 44–1.60 | 47–2.00 | 44–1.80 |
| No. of reflections | 99938 | 108586 | 78197 |
| Rwork/Rfree | 17.1/19.6 | 19.3/22.7 | 18.8/21.6 |
| No. of atoms† | |||
| Protein+carbohydrates | 6542 | 12896 | 6399 |
| Ligand+metal ions | 34 | 224 | 68 |
| Waters and others | 613 | 694 | 341 |
| B-factors (Å2) | |||
| All | 29 | 36 | 33 |
| Protein+carbohydrates | 29 | 36 | 33 |
| Ligand+metal ions | 26 | 39 | 56 |
| Water and others | 34 | 35 | 35 |
| R.m.s. deviations‡ | |||
| Bond lengths (RMSZ/RMSd) | 0.461/0.013 | 0.483/0.010 | 0.487/0.010 |
| Bond angles (RMSZ/RMSd) | 0.658/1.450 | 0.644/1.435 | 0.664/1.466 |
ATX, Autotaxin; LPA, lysophosphatidic acid; PBD, Protein Data Bank; RMS, root-mean-square; TUDCA, tauroursodeoxycholate; 7HCS, 7α-hydroxycholesterol.
*Highest resolution shell is shown in parenthesis.
†Alternate conformations are counted as multiple atoms.
‡As given by REFMAC for all bonds and angles.