Table 2. Crystallographic data and refinement statistics of the LukS-PV mutants1.
| Y184A | T244A | Y246A | N248A | Y250A | |
| Crystallization condition | 40% PEG 200 NaMES 0.1 M pH 6.50 | 40% PEG 200 NaMES 0.1 M pH 7.50 | 40% PEG 200 NaMES 0.1 M pH 7.50 | 40% PEG 200 NaMES 0.1 M pH 7.50 | 5% PEG 6000 NaCitrate 0.1 M pH 4.00 |
| Data collection and processing | |||||
| Beamline | ID29 | ID23-EH2 | ID14-EH1 | ID23-EH2 | ID14-EH4 |
| Spacegroup | P41212 | P43212 | P43212 | P43212 | P21212 |
| Cell parameters (Å) | a = 104.87 c = 106.89 | a = 94.47 c = 310.31 | a = 94.19 c = 306.44 | a = 93.99 c = 309.39 | a = 85.30 b = 89.29 c = 38.09 |
| Resolution limits (Å) | 47.60–2.20 (2.30–2.20) | 46.70–2.75 (2.80–2.75) | 47.05–2.50 (2.64–2.50) | 46.99–2.80 (2.90–2.80) | 30.84–1.55 (1.60–1.55) |
| Nb. of observations | 222,233 (27,688) | 231,080 (4,712) | 213,925 (28,588) | 291,382 (8,514) | 299,073 (22,054) |
| Nb. of unique reflection | 30,803 (3,759) | 36,657 (1,606) | 46,924 (6,622) | 34,936 (3,263) | 43,049 (3,855) |
| Multiplicity | 7.2 (7.4) | 6.3 (2.9) | 4.6 (4.3) | 8.3 (2.6) | 6.9 (3.6) |
| Completeness | 99.8 (99.7) | 97.3 (83.0) | 96.9 (95.7) | 99.1 (94.6) | 99.7 (99.9) |
| R sym | 0.070 (0.915) | 0.110 (0.834) | 0.149 (0.827) | 0.122 (0.649) | 0.067 (0.753) |
| I/σ | 16.2 (2.7) | 15.1 (2.0) | 10.0 (1.8) | 16.0 (1.9) | 18.8 (3.2) |
| Refinement | |||||
| Resolution limits (Å) | 47.60–2.20 | 46.70–2.75 | 47.05–2.50 | 46.99–2.80 | 30.84–1.55 |
| Nb. of reflections | 30,803 | 36,656 | 46,908 | 34,936 | 43,037 |
| R factor | 0.210 | 0.198 | 0.185 | 0.224 | 0.167 |
| R free | 0.218 | 0.246 | 0.228 | 0.245 | 0.189 |
| Nb. of molecules/A.U. | 1 | 4 | 4 | 4 | 1 |
| Nb. of atoms | |||||
| Protein | 2,171 | 8,804 | 8,761 | 8,719 | 2,242 |
| Water | 106 | 319 | 473 | 96 | 297 |
| Others | 12 | none | none | none | 30 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.010 | 0.008 | 0.009 |
| Bond angles (°) | 1.12 | 1.21 | 1.17 | 1.09 | 1.06 |
| Peptide ω angles (°) | 4.14 | 3.34 | 3.69 | 2.79 | 4.37 |
| PDB ID | 4IYT | 4IYC | 4J0O | 4IZL | 4IYA |
1
Numbers in parentheses report statistics for the highest resolution shell.