2XCF
Crystal structure of HCV NS3 protease with a boronate inhibitor
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 | 2008-05-14 |
Detector | ADSC CCD |
Spacegroup name | H 3 2 |
格子定数 [Å] | 225.889, 225.889, 75.196 |
格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
残基 | 70.190 - 2.480 |
R因子 | 0.19529 |
Rwork | 0.194 |
R-free | 0.22608 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
結合長の平均二乗偏差(RMSD) [Å] | 0.014 |
結合角の平均二乗偏差(RMSD) [度] | 1.479 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0109) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 70.000 | 2.600 |
分解能 [Å] (高) | 2.470 | 2.470 |
Rmerge_l_obs | 0.110 | 0.580 |
独立反射数 | 26049 | |
<I/σ(I)> | 11.4 | 3.5 |
完全性 [%] | 100.0 | 100 |
冗長性 | 7.2 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | INHIBITOR SOAKED INTO CRYSTAL GENERATED ACCORDING TO KIM ET AL. (1996) CELL, 87, 343-355, PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277.0K |