Table 3 SFX and refinement statistics for lysozyme
Data Set | Single Hit | First Hit | Second Hit |
|---|---|---|---|
Resolution range (Å) | 21.66–2.10 (2.15–2.10) | 35.489–3.20 (3.28–3.20) | 21.66–2.10 (2.15–2.10) |
Completeness (%) | 99.84 (100) | 93.6 (90.79) | 97.75 (92.34) |
No. of reflections, working set | 6681 (737) | 1850 (129) | 6547 (716) |
No. of reflections, test set | 479 (56) | 207 (9) | 445 (49) |
Final Rcryst | 0.152 (0.114) | 0.314 (0.323) | 0.249 (0.244) |
Final Rfree | 0.216 (0.183) | 0.426 (0.406) | 0.299 (0.355) |
R.M.S. deviations | |||
Bonds (Å) | 0.0007 | 0.005 | 0.004 |
Angles (°) | 1.453 | 1.447 | 1.254 |
Average B factors (Å2) | 19.58 | 32.8 | 20.4 |
Protein | 20.61 | 11.44 | 21.44 |
Ligands | 37.73 | 27.46 | 37.24 |
Ions | 22.99 | 33.37 | 40.32 |
Waters | 29.96 | 28.35 | 28.01 |
Ramachandran plot | |||
Most favoured (%) | 98.43 | 88.98 | 96.85 |
Allowed (%) | 1.57 | 11.02 | 3.15 |
