4D85
Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00146 |
| Spacegroup name | P 61 2 2 |
| 格子定数 [Å] | 102.656, 102.656, 170.902 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 分解能 | 35.050 - 2.650 |
| R因子 | 0.209 |
| Rwork | 0.207 |
| R-free | 0.24700 |
| Structure solution method | FOURIER SYNTHESIS |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.006 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.900 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX (2002) |
| Refinement software | CNS |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 100.000 | 100.000 | 2.740 |
| 分解能 [Å] (高) | 2.650 | 5.710 | 2.650 |
| Rmerge_l_obs | 0.099 | 0.047 | 0.470 |
| 独立反射数 | 15949 | ||
| <I/σ(I)> | 6.3 | ||
| 完全性 [%] | 98.6 | 95.3 | 98.5 |
| 冗長性 | 3.5 | 3.2 | 3.5 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292 | 0.2M sodium citrate pH 6.5, 0.2M sodium iodide, 25% PEG MME 5,000, vapor diffusion, hanging drop, temperature 292K |
