4Q1Y
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9002 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 50.813, 58.225, 61.824 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 39.250 - 1.500 |
| R因子 | 0.1838 |
| Rwork | 0.183 |
| R-free | 0.20737 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 1.497 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.3.0037) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 39.250 | 1.550 |
| 分解能 [Å] (高) | 1.500 | 1.500 |
| Rmerge_l_obs | 0.048 | |
| 独立反射数 | 29633 | |
| <I/σ(I)> | 16.8 | |
| 完全性 [%] | 98.8 | 96.7 |
| 冗長性 | 6.5 | 5 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 295 | 126mM Phosphate buffer, 63mM Sodium Citrate, 24-29% Ammonium Sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
