Table 2. X-ray data-collection and refinement statistics for new crystal forms of wild-type GLTP and the D48V mutant 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) | ||
|---|---|---|---|---|
| Crystal | wtGLTP form 2 | wtGLTP form 3 | wtGLTP form 2 | D48V-GLTP form 4 |
| Data collection | ||||
| Space group | P212121 | P212121 | P212121 | P6422 |
| Unit-cell parameters | ||||
| a () | 50.96 | 65.21 | 50.95 | 111.11 |
| b () | 95.48 | 84.66 | 94.77 | 111.11 |
| c () | 132.4 | 171.88 | 130.8 | 75.29 |
| = () | 90.0 | 90.0 | 90.0 | 90.0 |
| () | 90.0 | 90.0 | 90.0 | 120.0 |
| No. of molecules in asymmetric unit N | 2 | 4 | 2 | 1 |
| Volume per molecule V (3) | 80500 | 59300 | 79000 | 67000 |
| Resolution () | 202.0 (2.052.00) | 502.40 (2.602.40) | 503.20 (3.303.20) | 502.95 (3.002.95) |
| R sym or R merge (%) | 7.5 (63.8) | 11.8 (60.0) | 10.8 (36.2) | (38.8) |
| I/(I) | 10.8 (2.0) | 13.1 (4.9) | 10.5 (4.5) | 22.3 (6.5) |
| Completeness (%) | 98.3 (99.56) | 97.8 (89.8) | 97.9 (97.9) | 96.8 (95.6) |
| Multiplicity | 3.9 (3.4) | 4.1 (3.9) | 5.5 (5.3) | 11.9 (12.0) |
| Refinement | ||||
| Resolution () | 152.00 | 152.40 | 153.20 | 152.95 |
| No. of reflections | 41480 | 35197 | 10128 | 5885 |
| R work/R free (%) | 21.5/23.6 | 20.9/27.1 | 18.6/26.3 | 19.8/28.2 |
| No. of atoms | ||||
| Protein | 3234 | 6730 | 3268 | 1660 |
| Lipid | 98 | 188 | 92 | 53 |
| Water/hydrocarbon | 269/13 | 246/ | /30 | |
| B factors (2) | ||||
| Protein | 42.8 | 37.13 | 17.34 | 66.48 |
| Lipid | 43.2 | 47.33 | 22.5 | 67.2 |
| Water/hydrocarbon | 43.63/46.2 | 32.96 | /40.6 | |
| R.m.s. deviations | ||||
| Bond lengths () | 0.019 | 0.013 | 0.014 | 0.018 |
| Bond angles () | 1.43 | 1.53 | 1.69 | 1.71 |
| PDB entry | 4gjq | 4gxg | 4ghs | 4gvt |