5UPE
Crystal structure of human NAMPT with isoindoline urea inhibitor compound 5
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 | 2010 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 1 21 1 |
格子定数 [Å] | 61.073, 106.448, 83.109 |
格子定数 [度] | 90.00, 96.63, 90.00 |
精密化法
残基 | 28.260 - 1.930 |
R因子 | 0.189 |
Rwork | 0.187 |
R-free | 0.21700 |
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] | 1.070 |
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) | 82.550 | 1.940 |
分解能 [Å] (高) | 1.930 | 1.933 |
Rmerge_l_obs | 0.102 | 0.865 |
Rmeas | 0.122 | 0.787 |
Rpim | 0.066 | 0.417 |
独立反射数 | 78276 | |
<I/σ(I)> | 8.9 | 1.5 |
完全性 [%] | 99.3 | 97.7 |
冗長性 | 3.3 | 3.4 |
CC(1/2) | 0.995 | 0.840 |
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 |