Table 5.
Data Collection and Refinement Statistics of STR1
| STR1-TAM Complex
|
STR1-SEL Complex
|
4SeMet-STR1
|
6SeMet-STR1
|
|||||||
|---|---|---|---|---|---|---|---|---|---|---|
| STR1-Native | STR1-Highres | Peak | Inflection | Remote | Peak | Inflection | Remote | |||
| Wavelength (Å) | 0.9330 | 0.9714 | 0.9714 | 0.8057 | 0.9791 | 0.9793 | 0.9537 | 0.9813 | 0.9822 | 0.9714 |
| Unit cell (Å) | a = 150.3 | a = 147.3 | a = 148.9 | a = 148.60 | a = 149.93 | a = 150.24 | a = 152.00 | a = 149.46 | a = 149.41 | a = 151.10 |
| (Space group R3) | c = 122.4 | c = 122.3 | c = 121.3 | c = 121.73 | c = 121.39 | c = 121.49 | c = 121.88 | c = 121.45 | c = 121.38 | c = 122.75 |
| Total reflections | 43,518 | 110,461 | 107,648 | 235,230 | 50,199 | 56,136 | 44,692 | 98,520 | 98,445 | 118,859 |
| Unique reflections | 21,253 | 45,003 | 30,858 | 19,913 | 25,356 | 26,779 | 23,394 | 16,656 | 16,656 | 20,193 |
| Mosaicity | 0.91 | 0.21 | 1.10 | 0.375 | 0.97 | 0.98 | 1.1 | 0.71 | 0.73 | 0.76 |
| Resolution (Å) | 20–2.96 | 20–2.30 | 20–2.80 | 20–3.00 | 50–2.95 | 50–2.80 | 20–3.2 | 20–3.2 | 30–3.24 | 20–3.1 |
| Completeness (%) | 98.4 (99.3) | 99.9 (100) | 99.0 (100) | 100 (100) | 98.4 (96.9) | 97.2 (95.3) | 98.2 (97.3) | 99.8 (100) | 99.8 (100) | 99.7 (99.2) |
| I/σ (I) | 14.3 (1.9) | 15.8 (3.2) | 10.8 (3.0) | 18.6 (3.2) | 11.8 (1.7) | 14.7 (1.9) | 10.6 (2.3) | 13.3 (3.6) | 15.1 (4.0) | 15.8 (3.0) |
| Rmerge (%)a | 7.4 (38.0) | 5.2 (37.7) | 9.9 (43.6) | 12.3 (70.0) | 8.9 (18.8) | 6.6 (27.6) | 7.4 (28.9) | 14.1 (54) | 11.7 (48.1) | 10.8(45.4) |
| Refinement | ||||||||||
| Resolution (Å) | 20–2.96 | 20–2.30 | 20–2.80 | 20–3.00 | ||||||
| Rcryst (Rfree) (%)b | 18.9/23.6 | 18.8/21.7 | 16.4/21.7 | 18.6/24.0 | ||||||
| Number of nonhydrogen atoms | 4,811 | 4,922 | 4,959 | 4,926 | ||||||
| Number of water molecules | 99 | 468 | 173 | 115 | ||||||
| B+ (Å2) for protein | 20.7 | 22.2 | 22.0 | 26.5 | ||||||
| B+ (Å2) for ligand | 72.0 | – | 67.7 | 60.4 | ||||||
| B+ (Å2) for water | 52.4 | 50.8 | 45.9 | 56.3 | ||||||
| RMSD of bond (Å) | 0.021 | 0.021 | 0.021 | 0.021 | ||||||
| RMSD of angles (°) | 1.99 | 1.95 | 1.95 | 1.96 | ||||||
| ++Most favorable region (%) | 84.4 | 87.6 | 85.5 | 81.9 | ||||||
| ++Additionally allowed region (%) | 14.8 | 11.8 | 13.5 | 17.3 | ||||||
| ++Generously allowed region (%) | 0.8 | 0.6 | 1.0 | 0.8 | ||||||
The values in parentheses correspond to the last resolution shell. +Average B-factor. ++Residues in Ramachandran plot.
a
Rmerge = ΣhklΣi|Ii (hkl) – < I(hkl) >|/ΣhklΣi< I(hkl) >, where < I(hkl) > is the average intensity over symmetry equivalent reflections.
b
Rcryst (Rfree) = Σhkl||Fo(hkl)| – |Fc(hkl)|| /Σhkl|Fo(hkl)|, where Fo and Fc are observed and calculated structure factors, respectively.