Table 1. X-ray data-collection and refinement statistics.
Values in parentheses are for the highest resolution bin.
| PL3-K108A | PL3-E84A | PL3-K108A/E39Q | PL3-K108A/Q111A | PL3-K108A/Q111N | PL3-K108A/D107N | PL3-K108A/R133A | |
|---|---|---|---|---|---|---|---|
| Space group | C2 | C2221 | C2 | C2 | C2 | C2 | C2 |
| Unit-cell parameters | |||||||
| a () | 137.9 | 135.3 | 138.3 | 138.8 | 137.7 | 138.3 | 137.7 |
| b () | 36.4 | 145.6 | 36.5 | 36.4 | 36.2 | 36.4 | 36.3 |
| c () | 99.6 | 160.1 | 100.1 | 100.5 | 99.5 | 100.1 | 99.8 |
| = () | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 | 90.0 |
| () | 132.4 | 132.4 | 132.6 | 132.9 | 132.4 | 132.7 | 132.5 |
| Wavelength () | 1.54178 | 1.54178 | 0.98397 | 0.98397 | 0.98397 | 0.98398 | 0.98397 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 | 100 | 100 |
| Resolution () | 501.40 (1.501.40) | 501.50 (1.601.50) | 501.15 (1.171.15) | 501.25 (1.271.25) | 501.48 (1.511.48) | 501.25 (1.271.25) | 501.55 (1.581.55) |
| Unique reflections | 72222 (13269) | 66566 (11414) | 124577 (5327) | 100777 (4757) | 58991 (2736) | 96401 (4631) | 51894 (2536) |
| Observed reflections | 686831 (76960) | 427353 (36753) | 1282528 (10661) | 1167437 (29019) | 733863 (17716) | 657645 (32096) | 672396 (32812) |
| R int † | 0.0679 (0.4506) | 0.0596 (0.3388) | |||||
| R meas ‡ | 0.047 (0.656) | 0.054 (0.854) | 0.136 (2.665) | 0.066 (1.157) | 0.061 (0.667) | ||
| Average multiplicity | 9.5 (5.8) | 6.4 (3.2) | 10.3 (5.8) | 11.6 (6.1) | 12.4 (6.5) | 6.8 (6.9) | 13.0 (12.9) |
| I/(I) | 15.6 (2.3) | 17.3 (2.7) | 25.7 (3.0) | 25.6 (2.3) | 15.1 (0.8) | 15.5 (1.9) | 29.5 (5.2) |
| Completeness (%) | 99.8 (99.1) | 99.7 (98.4) | 95.5 (82.9) | 98.5 (95.0) | 97.0 (91.7) | 95.1 (93.1) | 97.7 (96.1) |
| R/R free | 0.122 (0.236)/0.184 (0.277) | 0.152 (0.264)/0.186 (0.336) | 0.116 (0.235)/0.148 (0.222) | 0.108 (0.261)/0.151 (0.275) | 0.162 (0.337)/0.199 (0.337) | 0.110 (0.250)/0.156 (0.299) | 0.160 (0.217)/0.200 (0.273) |
| No. of protein atoms | 3268 | 3250 | 3437 | 3369 | 3133 | 3336 | 3189 |
| No. of water molecules | 647 | 519 | 584 | 672 | 517 | 635 | 513 |
| No. of other atoms | 151 | 77 | 262 | 239 | 196 | 179 | 74 |
| R.m.s.d. from ideal§ | |||||||
| Bond lengths () | 0.019 | 0.027 | 0.022 | 0.020 | 0.022 | 0.020 | 0.021 |
| Bond angles () | 2.021 | 2.394 | 2.242 | 2.145 | 2.040 | 2.043 | 1.987 |
| Wilson B factor (2) | 8.3 | 9.0 | 8.4 | 8.4 | 16.4 | 8.3 | 11.6 |
| Average B factors (2) | |||||||
| Protein atoms | 14.8 | 14.2 | 11.3 | 13.3 | 15.1 | 15.3 | 15.6 |
| Water molecules | 29.2 | 29.9 | 25.3 | 26.8 | 27.6 | 27.2 | 28.4 |
| Ramachandran plot statistics¶ | |||||||
| Allowed (%) | 99.6 | 100 | 99.8 | 100.0 | 100.0 | 100.0 | 100.0 |
| Favored (%) | 93.2 | 94.6 | 93.8 | 93.3 | 94.4 | 93.9 | 93.6 |
| Outliers | 2 | 0 | 1 | 0 | 0 | 0 | 0 |
