Table 1. Data Collection and Refinement Statistics.
| MsCI4·4a | MsCI4·4b | MsCI4·5a | MsCI4·5b | MsCI4·7a | MsCI4·7b | MsCI4·7c | MsCI4·7d | MsCI4·7f | |
|---|---|---|---|---|---|---|---|---|---|
| Data Collection | |||||||||
| space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P21 | P212121 |
| Unit Cell | |||||||||
| a, b, c (Å) | 56.46, 58.82, 88.23 | 56.75, 58.82, 88.57 | 56.95, 59.58, 89.05 | 56.66, 58.71, 88.01 | 56.33, 58.68, 89.27 | 56.42, 58.80, 88.23 | 56.33, 58.68, 89.27 | 31.63, 52.39, 59.29 | 56.87, 58.55, 88.28 |
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90.0, 95.8, 90.0 | 90, 90, 90 |
| resolution range, Å | 44.1–1.55 (1.64–1.55) | 44.28–1.6 (1.7–1.6) | 44.53–1.7 (1.8–1.7) | 47.64–1.75 (1.85–1.75) | 49.03–1.8 (1.86–1.8) | 48.93–1.73 (1.84–1.73) | 49.03–1.85 (1.96–1.85) | 39.2–1.1 (1.16–1.1) | 44.14–1.65 (1.75–1.65) |
| redundancy | 12.7 (11.8) | 12.9 (12.9) | 12.4 (12.8) | 12.8 (12.8) | 12.86 (12) | 12.5 (12.0) | 12.9 (13.0) | 6.3 (5.3) | 12.9 (13.2) |
| completeness % | 99.8 (98.9) | 99.9 (99.4) | 99.0 (98.2) | 99.6 (97.7) | 99.6 (97.6) | 98.8 (92.4) | 99.8 (98.6) | 99.1 (95.1) | 99.9 (99.6) |
| R merge % | 9.0 (98.2) | 5.3 (82.8) | 7.3 (94.6) | 6.6 (98.5) | 7.2 (89.0) | 14.2 (88.8) | 6.1 (102.8) | 5.3 (39.4) | 6.9 (81.5) |
| CC (1/2) | 99.9 (85.4) | 100 (90.4) | 99.9 (87.8) | 100 (87.6) | 100 (84.6) | 99.6 (85.7) | 99.9 (78.1) | 99.8 (92.4) | 99.9 (86.6) |
| I/s(I) | 15.09 (1.78) | 15.09 (1.78) | 20.22 (2.02) | 20.47 (2.27) | 22.12 (2.39) | 10.55 (1.73) | 21.46 (2.25) | 17.67 (3.64) | 20.72 (2.35) |
| Refinement | |||||||||
| number of reflections (total/test) | 43 370 (4254) | 39 841 (3904) | 33 803 (3354) | 30 301 (2985) | 28 122 (2771) | 30 582 (2948) | 28 122 (2771) | 77 822 (7458) | 36 182 (3558) |
| no. of atoms | 2871 | 2787 | 2767 | 2709 | 2544 | 2778 | 2675 | 2082 | 2464 |
| protein | 2572 | 2519 | 2504 | 2523 | 2338 | 2521 | 2468 | 1768 | 2229 |
| solvent | 223 | 173 | 185 | 134 | 175 | 187 | 123 | 276 | 166 |
| ligand | 76 | 95 | 78 | 52 | 31 | 70 | 84 | 38 | 69 |
| R work % | 0.17 | 0.19 | 0.18 | 0.19 | 0.17 | 0.17 | 0.18 | 0.12 | 0.20 |
| R free % | 0.20 | 0.22 | 0.23 | 0.23 | 0.22 | 0.23 | 0.22 | 0.15 | 0.22 |
| Ligand in Chain | |||||||||
| A | thalidomide | hydrolyzed 4b | thalidomide | 5b | 7a | thalidomide | 7c | thalidomide | |
| B | 4a | hydrolyzed 4b | hydrolyzed 5a | 5b | 7a | 7b | 7c | co-crystal with 7d | 7f |
| C | hydrolyzed 4a | hydrolyzed 4b | 5a | thalidomide | 7c | ||||
| PDB ID | 6R0S | 6R0V | 6R0U | 6R11 | 6R1X | 6R12 | 6R1K | 6R1D | 6R13 |
| MsCI4·11a | MsCI4·12a | MsCI4·16b | MsCI4·20a | MsCI4·20b | MsCI4·CBG | ||||
|---|---|---|---|---|---|---|---|---|---|
| Data Collection | |||||||||
| space group | P212121 | P212121 | P212121 | P212121 | P212121 | P21 | |||
| Unit Cell | |||||||||
| a, b, c (Å) | 56.63, 59.59, 88.90 | 56.66, 59.02, 88.59 | 56.53, 59.44, 88.36 | 56.56, 59.23, 88.43 | 56.56, 59.3, 88.0 | 61.7, 59.1, 61.7 | |||
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 105.6, 90 | |||
| resolution range, Å | 44.45–1.35 (1.43–1.35) | 49.12–1.5 (1.59–1.5) | 47.62–1.35 (1.43–1.35) | 49.21–1.45 (1.50–1.45) | 49.18–1.54 (1.64–1.54) | 49.17–1.50 (1.59–1.50) | |||
| redundancy | 12.7 (12.4) | 12.6 (12.6) | 12.6 (12.7) | 12.8 (12.9) | 12.6 (12.1) | 3.4 (3.1) | |||
| completeness % | 99.9 (99.3) | 99.5 (97.2) | 99.8 (99.1) | 99.8 (98.5) | 99.5 (96.7) | 99.0 (97.5) | |||
| R merge % | 7.4 (96.3) | 11.4 (78.6) | 7.9 (98.8) | 9.5 (89.4) | 13.1 (81.5) | 8.0 (88.0) | |||
| CC (1/2) | 99.9 (83.2) | 99.8 (86.5) | 99.9 (84.0) | 99.8 (86.2) | 99.7 (83.8) | 99.7 (83.8) | |||
| I/s(I) | 17.62 (1.97) | 14.29 (2.32) | 16.63 (1.85) | 14.83 (2.11) | 10.28 (1.71) | 9.70 (1.15) | |||
| Refinement | |||||||||
| number of reflections (total/test) | 66 738 (6544) | 48 282 (4739) | 66 083 (6516) | 53 344 (5211) | 44 026 (4112) | 68 399 (6707) | |||
| no. of atoms | 2977 | 2995 | 3057 | 3074 | 2928 | 3985 | |||
| protein | 2619 | 2665 | 2638 | 2634 | 2617 | 3480 | |||
| solvent | 281 | 252 | 338 | 339 | 232 | 421 | |||
| ligand | 77 | 78 | 81 | 101 | 79 | 84 | |||
| R work % | 0.16 | 0.21 | 0.16 | 0.17 | 0.18 | 0.16 | |||
| R free % | 0.19 | 0.24 | 0.20 | 0.20 | 0.21 | 0.20 | |||
| Ligand in Chain | |||||||||
| A | thalidomide | thalidomide | thalidomide | thalidomide | thalidomide | ||||
| B | 10a | 12a | 16b | 20a | thalidomide | co-crystal with CBG | |||
| C | thalidomide | thalidomide | 16b | thalidomide | 20b | ||||
| PDB ID | 6R18 | 6R1C | 6R1W | 6R19 | 6R1A | 6R0Q | |||