2XNI
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-17 |
| Detector | ADSC CCD |
| Spacegroup name | H 3 2 |
| 格子定数 [Å] | 233.289, 233.289, 78.067 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 117.040 - 3.300 |
| R因子 | 0.20444 |
| Rwork | 0.202 |
| R-free | 0.24922 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.009 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.270 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 117.000 | 3.480 |
| 分解能 [Å] (高) | 3.300 | 3.300 |
| Rmerge_l_obs | 0.220 | 0.760 |
| 独立反射数 | 12273 | |
| <I/σ(I)> | 2.8 | 1.1 |
| 完全性 [%] | 99.8 | 99.8 |
| 冗長性 | 3.4 | 3.5 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | 6.5 | pH 6.5 |
