Table 1.
X-ray data collection and refinement statistics
| Name | CntA apo | CntA + carnitine | CntA + gBB | CntA+MMV12 |
|---|---|---|---|---|
| PDB code | 6Y8J | 6Y9D | 6Y8S | 6ZGP |
| Wavelength (Å) | 1.7 | 1.3 | 1.3 | 0.9 |
| Resolution range (Å) | 40.1–2.05 (2.12–2.05) |
81.42–1.97 (2.04–1.97) |
39.78–1.63 (1.69–1.63) |
78.64–2.01 (2.08–2.01) |
| Space group | P 63 | P 1 21 1 | P 63 | P 1 21 1 |
| Unit cell | 91.6 91.6 82.96 90 90 120 | 91.59 177.77 158.8 90 90.17 90 | 91.16 91.16 81.47 90 90 120 | 91.07 173.77 157.29 90 90.15 90 |
| Total reflections | 224,999 (13,603) | 1,180,725 (105,398) | 203,443 (9804) | 2,229,436 (218,489) |
| Unique reflections | 24,714 (2443) | 353,116 (35,196) | 47,465 (4434) | 322,879 (32,095) |
| Multiplicity | 9.1 (5.6) | 3.3 (3.0) | 4.3 (2.2) | 6.9 (6.8) |
| Completeness (%) | 99.3 (99.2) | 98.8 (98.4) | 98.8 (93.4) | 99.4 (99.1) |
| Mean I/sigma(I) | 7.41 (1.14) | 5.2 (1.21) | 6.8 (1.13) | 6.9 (1.13) |
| Wilson B-factor (Å2) | 38 | 31 | 24 | 33 |
| R-merge | 0.189 (1.429) | 0.149 (0.958) | 0.134 (0.755) | 0.165 (1.783) |
| R-meas | 0.200 (1.575) | 0.178 (1.168) | 0.152 (0.967) | 0.179 (1.929) |
| R-pim | 0.064 (0.651) | 0.096 (0.660) | 0.070 (0.595) | 0.068 (0.733) |
| CC1/2 | 0.994 (0.438) | 0.984 (0.638) | 0.982 (0.517) | 0.996 (0.698) |
| CC∗ | 0.999 (0.781) | 0.996 (0.883) | 0.996 (0.825) | 0.999 (0.907) |
| Reflections used in refinement | 24,704 (2441) | 352,719 (35,160) | 47,464 (4434) | 321,994 (31,973) |
| Reflections used for R-free | 1223 (101) | 17,582 (1828) | 2374 (221) | 16,243 (1504) |
| R-work | 0.201 (0.429) | 0.207 (0.338) | 0.1704 (0.323) | 0.216 (0.386) |
| R-free | 0.248 (0.530) | 0.243 (0.371) | 0.193 (0.339) | 0.254 (0.421) |
| CC(work) | 0.958 (0.737) | 0.961 (0.805) | 0.963 (0.726) | 0.961 (0.799) |
| CC(free) | 0.942 (0.821) | 0.953 (0.760) | 0.911 (0.768) | 0.948 (0.736) |
| Number of non-hydrogen atoms | 2874 | 35,752 | 3117 | 36,701 |
| macromolecules | 2803 | 34,344 | 2832 | 34,901 |
| ligands | 4 | 408 | 31 | 588 |
| solvent | 67 | 1000 | 254 | 1212 |
| Protein residues | 345 | 4224 | 350 | 4328 |
| RMS(bonds) (Å) | 0.008 | 0.009 | 0.007 | 0.009 |
| RMS(angles) (°) | 1.18 | 1.10 | 1.05 | 1.32 |
| Ramachandran favored (%) | 94.67 | 95.35 | 95.91 | 94.76 |
| Ramachandran allowed (%) | 5.33 | 4.50 | 3.80 | 4.98 |
| Ramachandran outliers (%) | 0.00 | 0.14 | 0.29 | 0.26 |
| Rotamer outliers (%) | 0.00 | 0.87 | 0.00 | 0.85 |
| Clashscore | 5.86 | 9.36 | 3.41 | 13.20 |
| Average B-factor (Å2) | 55.95 | 45.44 | 35.71 | 51.59 |
| Macromolecules (Å2) | 56.24 | 45.40 | 34.94 | 51.60 |
| [2Fe-2S] Rieske Center | 44.74 | 41.35 | 25.56 | 48.08 |
| Fe | N/A | 45.15 | 176.41 | 56.77 |
| Substrate | N/A | 47.02 | 57.75 | N/A |
| Inhibitor | N/A | N/A | N/A | 69.75 |
| Solvent (Å2) | 44.69 | 39.21 | 42.61 | 44.22 |
| Number of TLS groups | 9 | 48 | 10 | 44 |