Table 2.
Data collection and refinement statistics for XPO1 bound to KPT-SINEs
| Crystals of XPO1•RanGTP•RanBP1 bound to KPT-SINEs | ||||||
|---|---|---|---|---|---|---|
| Data collection | ||||||
| XPO1 | wildtype | wildtype | wildtype | E571K | E571K | E571K |
| KPT-SINE | KPT-185 | KPT-330 | KPT-8602 | KPT-185 | KPT-330 | KPT-8602 |
| Space group | P43212 | |||||
| Cell dimensions a = b, c (Å) | 105.9, 305.5 | 105.4, 305.1 | 106.7, 306.1 | 106.0, 306.0 | 106.0, 305.6 | 106.0, 305.4 |
| Resolution range (Å) | 50.00–2.80 (2.85–2.80) | 50.00–2.04 (2.10–2.04) | 50.00–2.40 (2.44–2.40) | 40.00–1.94 (1.97–1.94) | 40.00–1.94 (1.97–1.94) | 40.00–2.20 (2.24–2.20) |
| Multiplicity | 15.1 (13.8) | 4.4 (3.1) | 16.6 (16.4) | 17.6 (17.9) | 17.2 (16.3) | 15.8 (15.9) |
| Data completeness (%) | 100 (100) | 99.9 (99.2) | 100 (100) | 95.5 (91.1) | 100 (100) | 100 (100) |
| Rmeas /Rpim (%) | 18.5/5.6 (0.0/60.8) | 11.5/6.3 (0.0/81.1) | 14.0/5.6 (0.0/93.9) | 9.2/2.1 (300.0/66.0) | 10.6/2.5 (337.5/80.9) | 15.7/4.0 (766.8/190.5) |
| I/σ(I) | 12.7 (1.3) | 10.4 (0.6) | 19.7 (1.9) | 38.2 (1.4) | 35.6 (1.3) | 25.5 (1.4) |
| CC1/2 (last resolution shell)a | 0.656 | 0.096 | 0.576 | 0.486 | 0.477 | 0.709 |
| Refinement statistics | ||||||
| Resolution range (Å) | 46.99–2.80 (2.87–2.80) | 47.55–2.04 (2.09–2.04) | 45.54–2.41 (2.46–2.40) | 38.25–1.94 (1.99–1.94) | 38.20–1.94 (1.97–1.94) | 38.17–2.19 (2.23–2.19) |
| No. of reflections Rwork/Rfree | 3181/185 (798/47) | 6191/350 (5532/276) | 5191/159 (3579/109) | 9650/169 (3610/63) | 12,080/206 (2704/46) | 7562/176 (2595/61) |
| Data completeness (%) | 83.1 (28) | 98.3 (80.15) | 97.2 (76) | 89.9 (40) | 67.7 (22) | 79.7 (35) |
| Atoms (non-H protein and ligand/solvent) | 10,807/0 | 11,851/616 | 11,102/0 | 11,093/1147 | 11,103/511 | 11,102/444 |
| Rwork/Rfree (%) | 20.8/26.1 (28.0/35.8) | 17.5/23.2 (38.1/43.0) | 19.6/24.6 (24.2/31.4) | 19.4/22.6 (26.6/26.0) | 20.1/24.1 (30.4/34.9) | 20.4/23.6 (33.3/31.9) |
| R.m.s.d. Bond length (Å)/angle (°) | 0.009/1.039 | 0.004/0.872 | 0.014/1.214 | 0.003/0.550 | 0.004/0.144 | 0.003/0.521 |
| Mean B-value (Å [2]) | 41.6 | 51.8 | 35.1 | 18.8 | 19.5 | 37 |
| Ramachandran plot favored /disallowed (%)b | 95.63/0.23 | 98.16/0.15 | 96.17/0.53 | 96.40/0.75 | 97.07/0.38 | 97.15/0.38 |
| ML coordinate error | 0.32 | 0.17 | 0.32 | 0.19 | 0.20 | 0.30 |
| PDB code | 6XJP | 7L5E | 6XJT | 6XJR | 6XJS | 6XJU |
Data for the outermost shell are given in parentheses
aKarplus PA & Diederichs K (2012) Linking crystallographic model and data quality. Science 336(6084):1030–1033
bAs defined by MolProbity in PHENIX