Table 1. Statistics of diffraction data collection.
Values in parentheses are for the highest resolution shell.
| RNase II, form A | RNase II, form B | RNase II D209N | RNase II D209N, Se derivative | |
|---|---|---|---|---|
| X-ray source | ESRF, ID13 | ESRF, ID14-2 | ESRF, ID14-2 | ESRF, ID14-2 |
| Temperature (K) | 100.0 | 100.0 | 100.0 | 100.0 |
| Space group | P21 | P21 | P65 | P65 |
| Unit-cell parameters (Å, °) | a = 56.8, b = 125.7, c = 66.2, β = 111.9 | a = 119.6, b = 57.2, c = 121.2, β = 99.7 | a = b = 86.3, c = 279.2 | a = b = 86.3, c = 278.5 |
| Wavelength (Å) | 0.975 | 0.933 | 0.933 | 0.933 |
| Crystal mosaicity (°) | 0.29–0.81 | 0.46–0.70 | 0.23–0.31 | 0.20–0.44 |
| Resolution (Å) | 43.94–2.44 (2.53–2.44) | 59.10–2.75 (3.85–2.75) | 51.00–2.74 (2.85–2.74) | 58.20–3.50 (3.56–3.50) |
| Data completeness (%) | 98.9 (98.2) | 97.1 (94.4) | 99.9 (100.0) | 99.9 (100.0) |
| No. of unique reflections | 31569 | 40858 | 30737 | 14887 |
| Redundancy | 7.3 | 3.0 | 9.2 | 17.3 |
| No. of rejected outliers | 2607 [1.1%] | 817 [2.0%] | 336 [0.1%] | 166 [0.06%] |
| I/σ(I) | 23.4 (5.2) | 13.6 (1.8) | 28.6 (3.4) | 23.5 (8.4) |
| Rp.i.m.† (%) | 3.2 (17.4) | 4.6 (32.6) | 2.5 (24.8) | 3.5 (11.0) |
| Rr.i.m.‡ (%) | 8.7 (46.3) | 8.2 (57.8) | 8.0 (70.0) | 14.7 (44.5) |
| Rsym§ (%) | 8.0 (42.3) | 6.8 (52.6) | 7.6 (64.2) | 14.1 (43.7) |
R
p.i.m. = 
, where I is the observed intensity and 〈I〉 is the average intensity of multiple observations of symmetry-related reflections. Calculated with the program RMERGE (Weiss, 2001 ▶).
R
r.i.m. = 
, where I is the observed intensity and 〈I〉 is the average intensity of multiple observations of symmetry-related reflections. Calculated with the program RMERGE (Weiss, 2001 ▶).
R
sym = 
, where I is the observed intensity and 〈I〉 is the average intensity of multiple observations of symmetry-related reflections. Calculated with SCALEPACK (Otwinowski & Minor, 1997 ▶).