3SKH
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 | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-01-13 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54182 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 90.440, 107.630, 136.070 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 50.040 - 2.500 |
| R因子 | 0.2026 |
| Rwork | 0.199 |
| R-free | 0.26500 |
| 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] | 1.090 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.040 | 2.590 |
| 分解能 [Å] (高) | 2.500 | 2.500 |
| Rmerge_l_obs | 0.088 | 0.360 |
| 独立反射数 | 46105 | |
| <I/σ(I)> | 9 | 3 |
| 完全性 [%] | 98.7 | 98.7 |
| 冗長性 | 3.47 | 3.22 |
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 PEG 3350, 0.1 M sodium citrate pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K |
