Table 1. Data collection and structure refinement statistics for MTH1 complexes.
Numbers in brackets indicate statistics for the highest resolution shells.
| PDB Code | 5FSI | 5FSK | 5FSL | 5FSM | 5FSN | 5FSO |
|---|---|---|---|---|---|---|
| Compound in paper | 8-oxo-dGTP | 8-oxo-rATP | 3 | 5 | 6 | 7 |
| Space group: | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 |
| 60.4690 | 60.4950 | 60.3180 | 60.2130 | 60.3600 | 60.3130 | |
| Cell constants: a b c (Å), | 66.1490 | 65.6085 | 65.9260 | 66.1990 | 66.2170 | 66.1430 |
| 36.0830 | 36.3480 | 35.9990 | 36.3120 | 36.2230 | 36.1970 | |
| Resolution range (Å) | 44.63–1.63 | 60.5–1.56 | 60.32–1.24 | 66.2–1.67 | 60.36–1.69 | 66.14–1.67 |
| Highest resolution shell (Å) | 1.71–1.63 | 1.75–1.56 | 1.33–1.24 | 1.76–1.67 | 1.80–1.69 | 1.76–1.67 |
| Completeness overall (%) | 99.1 (96.3) | 99.6 (98.7) | 86.3 (48.1) | 84.0 (26.8) | 82.5 (31.1) | 85.2 (31.7) |
| Total number of observations | 119037 | 242361 | 208155 | 82821 | 85405 | 84353 |
| Reflections, unique | 18663 | 21084 | 35440 | 14813 | 13844 | 14865 |
| Redundancy | 6.4 (6.1) | 11.5 (8.6) | 5.9 (3.6) | 5.6 (1.7) | 6.2 (2.9) | 5.7 (1.8) |
| Rmerge overall 1 | 0.161 (0.77) | 0.066 (0.585) | 0.04 (0.46) | 0.04 (0.148) | 0.055 (0.386) | 0.034 (0.101) |
| I/SigI2 | 11.6 (5) | 21 (3.3) | 22.1 (2.4) | 28.9 (4.3) | 23.4 (2.8) | 35.4 (6.6) |
| Rvalue overall (%)3 | 20.1 | 20.4 | 20.2 | 18.0 | 18.8 | 15.2 |
| Rvalue free (%)4 | 22.5 | 24.2 | 21.1 | 21.0 | 22.5 | 22.9 |
| Non hydrogen protein atoms | 1221 | 1237 | 1222 | 1240 | 1245 | 1252 |
| Non hydrogen ligand atoms | 32 | 32 | 13 | 14 | 13 | 10 |
| Solvent molecules | 51 | 74 | 104 | 176 | 158 | 164 |
| R.m.s. deviations from ideal values | ||||||
| Bond lengths (Å) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| Bond angles (°) | 1.09 | 1.11 | 1.05 | 1.06 | 1.07 | 1.05 |
| Average B values (Å2) | ||||||
| Protein main chain atoms | 17.2 | 20.3 | 13.2 | 12.5 | 14.0 | 12.3 |
| Protein all atoms | 19.9 | 22.5 | 14.9 | 17.8 | 17.2 | 15.2 |
| Ligand | 23.6 | 31.6 | 15.5 | 18.1 | 20.1 | 8.1 |
| Solvent | 29.1 | 35.3 | 26.7 | 31.2 | 33.0 | 31.1 |
| Φ, Ψ angle distribution for residues 5 | ||||||
| In most favoured regions (%) | 92.3 | 93.8 | 93.1 | 94.6 | 93.1 | 94.6 |
| In additional allowed regions (%) | 7.7 | 6.2 | 6.9 | 5.4 | 6.9 | 5.4 |
| In generously regions (%) | 0 | 0 | 0 | 0 | 0 | 0 |
| In disallowed regions (%) | 0 | 0 | 0 | 0 | 0 | 0 |
1 Rmerge = Σhkl [(Σi |Ii - ‹I›|) / Σi Ii]
2 I/sigI avg is the mean I/sig for the unique reflections in the output file
3 Rvalue = Σhkl ||Fobs|—|Fcalc|| / Σhkl |Fobs|
4 Rfree is the cross-validation R factor computed for the test set of 5% of unique reflections
5 Ramachandran statistics as defined by PROCHECK10