Table I. Crystallographic data and refinement statistics.
| UTP | GTP | CTP | dATP | |
|---|---|---|---|---|
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions | a = 45.31 | a = 45.31 | a = 45.31 | a = 45.31 |
| (Å)@ 130K | b = 66.78 | b = 66.78 | b = 66.78 | b = 66.78 |
| c = 119.55 | c =119.55 | c = 119.55 | c = 119.55 | |
| Diffraction data quality | ||||
| Resolution (Å) | 46.1 - 2.03 | 39.6 – 2.14 | 58.0 - 2.48 | 45.5 – 2.02 |
| (2.08 - 2.03) | (2.26 – 2.14) | (2.58 - 2.48) | (2.07 - 2.02) | |
| Radiation source | NSLS X25 | NSLS X25 | NSLS X25 | NSLS X25 |
| Wavelength, Å | 1.10 | 1.10 | 1.10 | 1.10 |
| Processing software | Mosflm/Scala | Mosflm/Scala | Mosflm/Scala | Mosflm/Scala |
| Rsym*, % | 5.9 (19.9) | 9.1 (18.6) | 7.6 (18.8) | 4.8 (15.4) |
| Unique reflections | 24709 (1787) | 20889 (2998) | 13156 (1445) | 24363 (1760) |
| Mean redundancy | 6.1 (5.6) | 11.9 (12.0) | 6.0 (6.2) | 5.9 (5.2) |
| Completeness, % | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 99.7 (99.2) |
| Mean I/σI | 17.7 (7.3) | 17.4 (9.8) | 17.4 (8.4) | 22.5 (9.6) |
| Refinement and model statistics (1.34F>σF) | ||||
| Resolution (Å) | 44.5 – 2.03 | 37.5 – 2.14 | 44.5 – 2.49 | 44.5 – 2.02 |
| (2.08 - 2.03) | (2.20 - 2.14) | (2.62 - 2.49) | (2.07 – 2.02) | |
| Completeness, % | 99.8 (98.6) | 99.8 (97.0) | 98.8 (92.0) | 98.9 (90.2) |
| Rfree¶/Rwork, % | 22.4/17.0 | 20.4/16.8 | 22.7/18.1 | 21.4/15.3 (23.7/15.1) |
| (27.3/19.4) | (21.0/16.2) | (28.7/20.2) | ||
| RMSD bonds/angles | 0.009 Å/1.26° | 0.005 Å/1.00° | 0.006 Å/1.09° | 0.010 Å/1.28° |
| Ramachandran plot | 99.1 % favored, | 99.7 % favored, | 99.7 % favored, | 98.8 % favored, |
| no outliers | no outliers | no outliers | no outliers | |
| B-factors, Å2 | ||||
| Wilson/Overall | 22.9/29.2 | 21.9/24.3 | 27.9/36.4 | 22.0/27.2 |
| Protein/NTP | ||||
| Protomer A | 29.1/31.3 | 23.5/26.0 | 35.7/31.9 | 25.4/26.1 |
| Protomer B | 29.6/20.7 | 24.7/24.4 | 37.6/33.6 | 28.0/24.6 |
| Mean TLS anisotropy† | 0.67 over 7 groups | |||
| Model contents | ||||
| Protein residues | 342 | 342 | 341 | 342 |
| Heteroatoms | 2 UTP, 2 Mg2+, 1Na+ | 2 GTP, 2 Mg2+ | 2 CTP, 2 Mg2+ | 2 dATP, 2 Mg2+, 1Na+ |
| Waters | 266 | 180 | 126 | 279 |
| PDB ID | 4JST | 4JSY | 4JT2 | 4JT4 |
Standard definitions are used for all parameters. Figures in parentheses refer to data in the highest resolution bin. The refinement and geometric statistics come from PHENIX.
*
Rsym output as as Rmerge by SCALA.
¶
Rfree sets consisted of 8% of data chosen at random against which structures were not refined.
†
TLS refinement was carried out only for the CTP