TABLE 1.
Crystallographic statistics
| SNase variants
|
||||||
|---|---|---|---|---|---|---|
| V66N | V66N | V66Q | V66Q | V66Y | V66Y | |
| Crystallization | ||||||
| % MPD | 39 | 39 | 37 | 37 | 38 | 38 |
| pH | 7.8 | 7.8 | 7.8 | 7.8 | 7.8 | 7.8 |
| Data collection | ||||||
| Unit cell: a (Å) | 49.0 | 48.2 | 49.0 | 48.3 | 49.0 | 48.3 |
| Unit cell: b (Å) | 49.0 | 48.2 | 49.0 | 48.3 | 49.0 | 48.3 |
| Unit cell: c (Å) | 63.8 | 63.0 | 63.8 | 63.1 | 63.8 | 63.3 |
| Resolution range (Å) | 30.4–2.1 (2.2–2.1)* | 48.2–2.1 (2.2–2.1)* | 49.0–2.1 (2.2–2.1)* | 48.3–2.1 (2.2–2.1)* | 49.0–2.1 (2.2–2.1)* | 30.0–2.1 (2.2–2.1)* |
| Temperature (K) | 298 | 100 | 298 | 100 | 298 | 100 |
| Observations (n) | 75,581 | 107,494 | 72,857 | 106,979 | 70,056 | 74,910 |
| Unique reflections | 8893 (1140) | 8501 (1104) | 8881 (1141) | 8548 (1114) | 8913 (1146) | 8561 (1109) |
| Completeness (%) | 99.9 (99.9) | 99.9 (99.9) | 99.9 (99.9) | 99.9 (99.9) | 99.9 (99.9) | 99.9 (99.9) |
| I/σ | 32.8 (5.6) | 53.7 (13.4) | 32.9 (7.1) | 36.7 (7.0) | 24.3 (4.3) | 34.0 (5.2) |
| Redundancy | 8.5 (4.9) | 12.6 (9.2) | 8.2 (4.9) | 12.5 (8.9) | 7.9 (5.9) | 8.0 (6.0) |
| Rint | 0.037 (0.231) | 0.083 (0.136) | 0.037 (0.242) | 0.095 (0.226) | 0.053 (0.354) | 0.037 (0.247) |
| Refinement | ||||||
| Resolution range (Å) | 50.0–2.1 (2.18–2.10) | 50.0–2.1 (2.18–2.10) | 50.0–2.1 (2.18–2.10) | 50.0–2.1 (2.18–2.10) | 50.0–2.1 (2.18–2.10) | 50.0–2.1 (2.18–2.10) |
| Rfactor | 0.188 (0.227) | 0.210 (0.237) | 0.187 (0.218) | 0.207 (0.222) | 0.182 (0.214) | 0.222 (0.277) |
| Rfree | 0.225 (0.286) | 0.264 (0.332) | 0.230 (0.304) | 0.249 (0.261) | 0.215 (0.253) | 0.284 (0.360) |
| Water molecules (n) | 40 | 74 | 38 | 69 | 37 | 57 |
| Average B factors: protein (Å2) | 30.0 | 24.1 | 30.1 | 25.8 | 31.0 | 32.0 |
| Average B factors: water (Å2) | 34.7 | 28.8 | 36.5 | 30.6 | 34.9 | 35.6 |
| RMSDbond (Å) | 0.0079 | 0.0085 | 0.0087 | 0.010 | 0.012 | 0.010 |
| RMSDangle (°) | 1.5 | 1.6 | 1.5 | 1.6 | 1.7 | 1.6 |
| Luzzati error (Å) | 0.23 | 0.25 | 0.23 | 0.25 | 0.22 | 0.28 |
| Ramachandran | ||||||
| Most favored (%) | 88.5 | 88.5 | 91.2 | 87.6 | 88.5 | 88.5 |
| Additionally allowed (%) | 10.6 | 9.7 | 8.0 | 11.5 | 9.7 | 10.6 |
| Generously allowed (%) | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| Disallowed (%) | 0.9 | 0.9 | 0.9 | 0.9 | 0.9 | 0.9 |
| PDB accession code | 2PZW | 2PZU | 2PYK | 2PZT | 2PW5 | 2PW7 |
*
Values in parentheses refer to the high resolution shell.