TABLE 1.
Data collection and refinement statisticsa
| Statistic | Protein and ligand (PDB identifier) |
|||||
|---|---|---|---|---|---|---|
| PctA-LBD |
PctB-LBD |
PctC-LBD |
||||
| l-Ile (5T65) | l-Trp (5T7M) | l-Met (5LTX) | l-Gln (5LTO) | l-Arg (5LT9) | GABA (5LTV) | |
| Data collection | ||||||
| Beamline | Proxima 1 (SOLEIL) | ID23-1 (ESRF) | ID23-2 (ESRF) | Bm14U (ESRF) | ID23-1 (ESRF) | ID23-2 (ESRF) |
| Space group | P 61 | P 21 21 21 | P 21 21 21 | P 32 2 1 | P 32 2 1 | P 64 |
| Cell dimensions a, b, c (Å) |
a = b = 132.61, 77.09 |
72.11, 78.41, 116.45 |
71.68, 76.56, 116.50 |
a = b = 111.43, 117.72 |
a = b = 111.73, 117.55 |
a = b = 209.77, 68.88 |
| Chains in ASU | 2 | 2 | 2 | 2 | 2 | 7 |
| Resolution (Å) | 33.15–2.20 (2.28–2.20) |
58.23–2.25 (2.33–2.25) |
46.36–2.02 (2.09–2.02) |
74.63–3.46 (3.58–3.46) |
36.32–3.00 (3.11–3.00) |
48.63–2.31 (2.39–2.31) |
| Rmerge (%) | 6.1 (53.80) | 13.34 (97.72) | 8.0 (89.48) | 18.03 (89.10) | 11.44 (110.1) | 16.12 (108.1) |
| I/σI | 20.99 (3.32) | 10.84 (2.10) | 12.65 (1.67) | 14.21 (3.00) | 13.76 (1.35) | 9.49 (1.78) |
| Completeness (%) | 99.96 (100.00) | 99.94 (99.87) | 100.00 (99.00) | 100.00 (100.00) | 100.0 (100.0) | 100.0 (100.0) |
| Unique reflections, no. | 39,288 (3,907) | 32,012 (3,140) | 42,574 (4,160) | 11,402 (1,118) | 17,399 (1,726) | 76,066 (7,552) |
| Multiplicity | 7.0 (7.0) | 8.2 (8.5) | 4.8 (4.8) | 9.6 (9.9) | 9.0 (6.1) | 7.0 (6.7) |
| CC(1/2) | 0.999 (0.866) | 0.996 (0.791) | 0.999 (0.682) | 0.995 (0.813) | 0.998 (0.603) | 0.996 (0.547) |
| Refinement | ||||||
| Resolution (Å) | 47.9–2.2 | 46.7–1.8 | 46.36–2.02 | 74.63–3.46 | 36.32–3.0 | 48.63–2.31 |
| Rwork/Rfree (%) | 16.63/20.38 | 18.52/23.40 | 18.80/21.84 | 21.73/27.73 | 21.56/24.97 | 17.72/22.55 |
| No. of atoms | 4,163 | 4,019 | 4,438 | 3,760 | 3,846 | 12,780 |
| Protein | 3,902 | 3,787 | 4,026 | 3,729 | 3,834 | 11,913 |
| Ligands | 13 | 13 | 12 | 6 | 7 | 26 |
| Water | 248 | 219 | 374 | 13 | 6 | 704 |
| B-factor, all atoms (Å2) | 48.4 | 27.9 | 43.88 | 77.05 | 86.44 | 45.33 |
| RMS deviations | ||||||
| Bond lengths (Å) | 0.009 | 0.011 | 0.006 | 0.003 | 0.005 | 0.012 |
| Bond angles (°) | 1.14 | 1.52 | 0.75 | 0.58 | 0.71 | 1.22 |
| Ramachandran (%) | ||||||
| Favored | 99 | 99 | 98 | 95 | 97 | 99 |
| Outliers | 0.2 | 0 | 0 | 0 | 0.41 | 0 |
a
Values in parentheses are for highest-resolution shell. ASU, asymmetric unit; RMS, root mean square.