2OC8
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
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 | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | H 3 2 |
| 格子定数 [Å] | 223.871, 223.871, 74.962 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 8.000 - 2.660 |
| Rwork | 0.192 |
| R-free | 0.27800 |
| Structure solution method | MIR |
| Starting model (for MR) | 2o8m |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.854 |
| 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) | 2.650 | 2.650 |
| 独立反射数 | 20317 | |
| <I/σ(I)> | 31.6 | 3.5 |
| 完全性 [%] | 97.1 | 70 |
| 冗長性 | 5.3 | 5.3 |
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 2-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 2-mercaptoethanol} , VAPOR DIFFUSION, HANGING DROP, temperature 277K |
