5CUQ
Identification and characterization of novel broad spectrum inhibitors of the flavivirus methyltransferase
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-24 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.08754 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 47.337, 99.299, 57.849 |
| 格子定数 [度] | 90.00, 99.20, 90.00 |
精密化法
| 残基 | 39.380 - 1.696 |
| R因子 | 0.1957 |
| Rwork | 0.195 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r05 |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.007 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.897 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Quality characteristics
| Overall | |
| 分解能 [Å] (低) | 39.380 |
| 分解能 [Å] (高) | 1.696 |
| Rmerge_l_obs | 0.065 |
| 独立反射数 | 58087 |
| <I/σ(I)> | 16.9 |
| 完全性 [%] | 99.9 |
| 冗長性 | 2.9 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | EVAPORATION | 5.6 | 298 | 50 mM sodium citrate, pH 5.6, 24-30% PEG 4,000, 5% saturated ammonium sulfate, 10% glycerol, 0-20% DMSO, and 5 mM DTT |
