4GJA
Crystal structure of renin in complex with NVP-AYL747 (compound 5)
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2004-04-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.979347 |
| Spacegroup name | P 21 3 |
| 格子定数 [Å] | 141.556, 141.556, 141.556 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 50.050 - 2.600 |
| R因子 | 0.1899 |
| Rwork | 0.185 |
| R-free | 0.23040 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2v0z |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.010 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.050 | 2.690 |
| 分解能 [Å] (高) | 2.600 | 2.600 |
| Rmerge_l_obs | 0.065 | 0.407 |
| 独立反射数 | 29317 | |
| <I/σ(I)> | 21 | 2.5 |
| 完全性 [%] | 99.9 | 99.9 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | reservoir: 18-21% PEG4000, 0.4-0.6 M sodium chloride, 50 mM sodium citrate, pH 4-5, protein solution: 10-15 mg/mL protein, 25 mM sodium chloride, 12.5 mM Tris, pH 8, drop: 1 uL protein solution + 1 uL reservoir, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
