Table 1.
X-ray data collection and refinement statistics
| Sample Name | G8, 2'-OMe A−1 | G8I, 2'-OMe A−1 | G8I, 2'-deoxy A−1 | G8DAP, 2'-OH A−1 | G8AP, 2'-OH A−1 | G8A, 2'-OH A−1 | G8U, 2'-OH A−1 |
|---|---|---|---|---|---|---|---|
| Unit Cell (Å) | a = 93.3, c = 131.3 | a = 93.4, c = 131.5 | a = 94.5, c = 127.6 | a = 93.8, c = 127.6 | a = 93.9, c = 129.2 | a = 93.5, c = 124.6 | a = 93.4, c = 123.6 |
| Resolution (Å) | 2.05 to 30 | 2.33 to 47 | 2.40 to 44 | 2.40 to 29 | 2.70 to 38 | 2.40 to 44 | 2.38 to 47 |
| Total reflections | 178,418 | 122,779 | 110,424 | 128,453 | 87,945 | 155,415 | 116,261 |
| Unique reflections | 21,669 | 15,007 | 13,689 | 12,161 | 9,763 | 13,112 | 13,252 |
| Redundancya | 8.2 (4.7) | 8.2 (7.0) | 6.3 (5.9) | 10.6 (9.3) | 6.9 (8.4) | 11.9 (11.0) | 8.7 (8.5) |
| Completeness (%)a | 99.3 (99.1) | 99.6 (99.9) | 99.2 (98.7) | 89.8 (92.8) | 97.9 (99.9) | 99.8 (100) | 99.2 (99.9) |
| <I / σ(I) >a | 24.0 (3.3) | 26.2 (4.2) | 19.1 (4.3) | 34.8 (5.1) | 14.7 (4.0) | 27.4 (4.9) | 29.9 (5.2) |
| Rsym (%)a,b | 3.0 (43.2) | 4.0 (44.5) | 4.3 (43.0) | 3.4 (45.8) | 5.8 (45.7) | 4.5 (42.8) | 3.6 (42.9) |
| Num. RNA Atoms | 1312 | 1311 | 1309 | 1311 | 1310 | 1310 | 1308 |
| Num. Waters | 84 | 33 | 5 | 7 | 11 | 34 | 21 |
| Num. Ions | 2 Co(NH3)6(III), 1 SO42− |
2 Co(NH3)6(III), 1 SO42− |
2 Co(NH3)6(III), 1 SO42− |
1 Co(NH3)6(III) | 1 Co(NH3)6(III) | 1 Co(NH3)6(III), 1 SO42− |
2 Co(NH3)6(III), 1 SO42− |
| avg. B RNA/Wat (Å2) | 69.5/74.0 | 66.5/65.5 | 76.7/73.9 | 85.0/77.5 | 81.3/73.7 | 75.0/67.6 | 69.6/73.9 |
| Rcryst/Rfree (%)c,d | 25.4/26.9 | 22.7/24.2 | 24.0/27.0 | 23.9/26.0 | 24.5/26.8 | 24.3/25.3 | 23.7/25.7 |
| r.m.s.d Bonds (Å) | 0.006 | 0.006 | 0.009 | 0.009 | 0.009 | 0.006 | 0.006 |
| r.m.s.d Angles (°) | 1.40 | 1.40 | 1.50 | 1.72 | 1.69 | 1.50 | 1.30 |
| coord. error (Å)e | 0.40 | 0.43 | 0.47 | 0.56 | 0.53 | 0.49 | 0.47 |
a
Highest resolution shells are: 2.05-2.12 Å, 2.33-2.41 Å, 2.40-2.48 Å, 2.40-2.49 Å, 2.70-2.80 Å, 2.40-2.49 Å and 2.38-2.47 Å for statistics noted parenthetically (left to right).
b
Rsym = Σ|Ij - <Ij>|/ Σ |Ij| × 100
c
Rcryst = Σhkl|Fo − kFc|/Σhkl|Fo| × 100, where k is a scale factor.
d
Rfree is defined as the Rcryst calculated using 6 to 10% of the data selected randomly and excluded from refinement.
e
Based upon cross-validated Luzzati plots calculated in CNS for the full-resolution range.