3EKQ
Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper)
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 300 |
Detector technology | IMAGE PLATE |
Collection date | 2008-01-28 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
格子定数 [Å] | 51.164, 59.291, 61.389 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 20.000 - 2.200 |
R因子 | 0.197 |
Rwork | 0.195 |
R-free | 0.24600 |
Starting model (for MR) | 1f7a |
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] | 1.273 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Quality characteristics
Overall | |
分解能 [Å] (低) | 42.000 |
分解能 [Å] (高) | 2.000 |
Rmerge_l_obs | 0.070 |
独立反射数 | 12975 |
<I/σ(I)> | 6 |
完全性 [%] | 97.2 |
冗長性 | 6.6 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 300 | pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 300K |