2OC0
Structure of NS3 complexed with a ketoamide inhibitor SCh491762
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 |
| Wavelength(s) | 1.00 |
| Spacegroup name | H 3 2 |
| 格子定数 [Å] | 224.264, 224.264, 75.451 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 8.000 - 2.300 |
| Rwork | 0.199 |
| R-free | 0.25400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2o8m |
| 結合長の平均二乗偏差(RMSD) [Å] | 1.930 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.479 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | X-PLOR (98.1) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.000 | |
| 分解能 [Å] (高) | 2.250 | 2.250 |
| 独立反射数 | 33806 | |
| <I/σ(I)> | 26.4 | 2.3 |
| 完全性 [%] | 98.7 | 83.1 |
| 冗長性 | 4.2 | 4.2 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 277 | The protein (NS3 complexed with KK-NS4a(21-39)-KK peptide) was at 12-15 mg/ml in 15 mM MES, pH 6.5 1 M NaCl 20 mM b -mercaptoethanol. Hanging Drops were formed by mixing 4:l protein solution with 4:l {0.75-1.0 M NaCl 0.1M Na/K phosphate 0.1 M Mes, pH 5.8-6.1 20 mM b-mercaptoethanol} The drop was equilibrated the drops over 1 ml {(1.25-1.50 M) NaCl - 0.1M Na/K phosphate 0.1 M Mes, pH 5.6-5.8, 20 mM b-mercaptoethanol} , VAPOR DIFFUSION, HANGING DROP, temperature 277K |
