3SKE
I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2010-11-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 90.700, 107.260, 134.220 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 20.000 - 1.970 |
| R因子 | 0.169 |
| Rwork | 0.167 |
| R-free | 0.19950 |
| Structure solution method | FOURIER SYNTHESIS |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.010 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.970 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER (2.9.4) |
| Refinement software | BUSTER (2.9.4) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 134.220 | 2.070 |
| 分解能 [Å] (高) | 1.970 | 1.970 |
| Rmerge_l_obs | 0.060 | 0.478 |
| 独立反射数 | 93800 | |
| <I/σ(I)> | 18.9 | 3.7 |
| 完全性 [%] | 100.0 | 100 |
| 冗長性 | 6.6 | 6.8 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 300 | 15.0 w/v Miralax (polyethylene glycol 3350) 0.1 M citrate, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
