Table 2.
Refinement statistics.
CPV4 Cell 1 | CPV4 Cell 2 | CPV5 | CPV5 SeMet | CPV14 | CPV15 | CPV17 room temp | CPV17 frozen | CPV18 | CPV19 | CPV20 | CPV1Δ | CPV4Δ | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Resolution (Å) | 29.4–1.72 | 28.0–2.00 | 51.2–1.61 | 36.1–2.07 | 32.4–1.91 | 42.0–1.82 | 28.30–1.75 | 74.16–2.20 | 72.7–1.48 | 41.9–1.51 | 51.7–1.83 | 42.4–1.88 | 27.9–1.71 |
No. of reflections | 17233 | 11542 | 23282 | 10889 | 11856 | 16408 | 20122 | 9376 | 30414 | 20976 | 16323 | 15016 | 19908 |
Rwork/Rfree | 0.118/0.166 | 0.175/0.239 | 0.159/0.197 | 0.169/0.228 | 0.141/0.184 | 0.162/0.220 | 0.122/0.154 | 0.147/0.199 | 0.130/0.148 | 0.166/0.228 | 0.157/0.190 | 0.189/0.251 | 0.185/0.216 |
No. of atoms | |||||||||||||
Protein | 2028 | 1637 | 2002 | 2002 | 2022 | 1952 | 1914 | 1907 | 2001 | 2058 | 1979 | 1686 | 1628 |
Ligand (#NTPs) | 0 | 0 | 0 | 1 (0) | 32 (1) | 89 (2) | 32 (1) | 32 (1) | 63 (2) | 32 (1) | 29 (1) | 0 | 0 |
Water | 176 | 92 | 166 | 112 | 165 | 176 | 174 | 146 | 246 | 235 | 161 | 101 | 136 |
B-factors | |||||||||||||
Protein | 13.2 | 22.8 | 12.6 | 14.2 | 12.7 | 16.7 | 23.7 | 22.5 | 8.4 | 14.3 | 21.4 | 36.0 | 26.9 |
Ligand | – | – | – | 51.0 | 49.8 | 28.4 | 34.4 | 50.0 | 31.0 | 18.5 | 47.1 | – | – |
Water | 20.1 | 28.4 | 19.6 | 16.3 | 17.3 | 21.8 | 32.7 | 32.2 | 16.8 | 20.8 | 25.6 | 36.1 | 37.0 |
rmsd | |||||||||||||
Bond lengths (Å) | 0.006 | 0.006 | 0.008 | 0.006 | 0.006 | 0.007 | 0.010 | 0.013 | 0.005 | 0.007 | 0.003 | 0.003 | 0.003 |
Bond angles (°) | 1.09 | 0.98 | 1.19 | 1.02 | 1.08 | 1.28 | 1.39 | 1.675 | 1.146 | 1.12 | 0.83 | 0.79 | 0.74 |
rmsZ | |||||||||||||
Bond length | 0.39 | 0.34 | 0.41 | 0.32 | 0.40 | 0.37 | 0.50 | 0.68 | 0.30 | 0.38 | 0.23 | 0.26 | 0.23 |
Bond angles | 0.56 | 0.52 | 0.58 | 0.49 | 0.57 | 0.53 | 0.63 | 0.82 | 0.52 | 0.53 | 0.43 | 0.44 | 0.42 |
Model quality (Ramachandran plot) | |||||||||||||
Most favoured (%) | 98.8 | 98.0 | 98.0 | 97.6 | 96.0 | 96.6 | 97.9 | 97.4 | 97.6 | 97.6 | 97.9 | 97.1 | 98.0 |
Allowed (%) | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 | 100.0 |
PDB ID code | 5A8S | 5A8T | 5A8U | 5A8V | 5A96 | 5A98 | 4S1L | 4S1K | 5A9P | 5A99 | 5A9A | 5A9B | 5A9C |