Table 1. X-ray data-collection and refinement statistics for ‘isomorphous’ C2 crystals of wild-type GLTP and GLTP mutants complexed with 12:0 monoSF (monosulfatide) and 12:0 diSF (disulfatide).
Values in parentheses are for the highest resolution shell.
| Ligand | 12:0 monoSF (3-O-sulfo-galactosylceramide) | 12:0 diSF (3,6-O-sulfo-galactosylceramide) | |||
|---|---|---|---|---|---|
| Protein | wtGLTP | D48V | A47D/D48V | wtGLTP | D48V |
| Data collection | |||||
| Space group | C2 | ||||
| Molecules in the asymmetric unit | 1 | ||||
| Volume per molecule (3) | 54000 | ||||
| Unit-cell parameters | |||||
| a () | 74.60 | 77.99 | 76.33 | 74.77 | 78.25 |
| b () | 49.99 | 47.24 | 49.12 | 50.16 | 47.32 |
| c () | 65.46 | 62.25 | 68.12 | 65.85 | 63.89 |
| = () | 90 | 90 | 90 | 90 | 90 |
| () | 118.62 | 125.50 | 123.58 | 118.82 | 126.07 |
| Resolution () | 501.45 (1.481.45) | 501.35 (1.401.35) | 501.83 (1.861.83) | 501.80 (1.861.80) | 502.10 (2.122.10) |
| R sym or R merge (%) | 5.4 (44.9) | 7.9 (46.7) | 6.9 (44.9) | 4.8 (36.8) | 10.2 (45.9) |
| I/(I) | 24.5 (3.12) | 17.9 (2.68) | 10.0 (2.06) | 15.1 (3.2) | 12.9 (8.4) |
| Completeness (%) | 98.97 (97.02) | 99.6 (99.8) | 99.4 (99.9) | 97.7 (96.2) | 100.0 (100.0) |
| Multiplicity | 7.8 (6.7) | 3.9 (2.7) | 4.2 (3.4) | 3.1 (3.0) | 6.8 (6.9) |
| Refinement | |||||
| Resolution () | 151.45 | 151.35 | 151.90 | 151.80 | 152.10 |
| No. of reflections | 35346 | 40513 | 15715 | 10128 | 10588 |
| R work/R free (%) | 15.8/19.0 | 15.2/18.0 | 21.3/24.6 | 18.7/25.0 | 19.3/22.8 |
| No. of atoms | |||||
| Protein | 1683 | 1714 | 1629 | 1697 | 1636 |
| Lipid | 49 | 49 | 49 | 53 | 53 |
| Water/hydrocarbon | 238/14 | 397/16 | 31/6 | 160/0 | 56/12 |
| B factors (2) | |||||
| Protein | 27.99 | 24.54 | 44.85 | 31.79 | 35.30 |
| Lipid | 35.47 | 32.9 | 48.0 | 41.78 | 44.80 |
| Water/hydrocarbon | 36.7/44.1 | 34.8/47.0 | 44.5 | 36.64 | 47.08/57.0 |
| R.m.s. deviations | |||||
| Bond lengths () | 0.018 | 0.015 | 0.018 | 0.014 | 0.018 |
| Bond angles () | 1.74 | 1.56 | 1.46 | 1.38 | 1.69 |
| PDB entry | 4h2z | 4gh0 | 4ghp | 4gix | 4gxd |