5UPF
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 53
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 61.104, 106.578, 83.337 |
| 格子定数 [度] | 90.00, 96.86, 90.00 |
精密化法
| 残基 | 24.740 - 1.690 |
| R因子 | 0.217 |
| Rwork | 0.215 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gvj |
| 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] | 1.030 |
| Data reduction software | XDS ((VERSION May 1)) |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.7) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 82.740 | 1.695 |
| 分解能 [Å] (高) | 1.690 | 1.690 |
| Rmerge_l_obs | 0.111 | 0.655 |
| Rmeas | 0.132 | 0.749 |
| Rpim | 0.072 | 0.437 |
| Total number of observations | 339858 | |
| 独立反射数 | 109884 | |
| <I/σ(I)> | 9.7 | 2.1 |
| 完全性 [%] | 92.8 | 75.2 |
| 冗長性 | 3.1 | 2.5 |
| CC(1/2) | 0.982 | 0.789 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 25% PEG 3350, 0.2 M ammonium sulfate, and 0.1 M HEPES, pH 7.5 |
