6O5X
Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with substrate analog CA-p2
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-02-28 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 53.704, 60.358, 66.476 |
| 格子定数 [度] | 90.00, 90.93, 90.00 |
精密化法
| 残基 | 34.530 - 1.700 |
| R因子 | 0.17766 |
| Rwork | 0.176 |
| R-free | 0.21179 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5t2z |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.024 |
| 結合角の平均二乗偏差(RMSD) [度] | 2.218 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 1.760 |
| 分解能 [Å] (高) | 1.700 | 1.700 |
| Rmerge_l_obs | 0.076 | 0.418 |
| Rpim | 0.045 | 0.242 |
| 独立反射数 | 46434 | 4633 |
| <I/σ(I)> | 17.1 | 6.1 |
| 完全性 [%] | 99.5 | 99.6 |
| 冗長性 | 3.9 | 3.8 |
| CC(1/2) | 0.886 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 298 | 2.1M Sodium chloride, 0.1M HEPES pH 7.6 |
