5MIM
Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 65 2 2 |
| 格子定数 [Å] | 132.204, 132.204, 155.727 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 41.694 - 1.900 |
| R因子 | 0.1656 |
| Rwork | 0.165 |
| R-free | 0.18380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jxg |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.007 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.070 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 46.120 | 2.020 |
| 分解能 [Å] (高) | 1.900 | 1.900 |
| Rmerge_l_obs | 0.131 | 0.791 |
| 独立反射数 | 63025 | |
| <I/σ(I)> | 11.04 | 2.17 |
| 完全性 [%] | 99.2 | 97.6 |
| 冗長性 | 4.9 | 4.8 |
| CC(1/2) | 0.996 | 0.732 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | CRYSTALLIZATION SOLUTION: 100 MM MES, 200 MM K/NAH2PO4, PH 5.5-6.0, 3-4 M NACL, 3% DMSO; RESERVOIR SOLUTION: 3-4 M NACL |
