6M95
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-01 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 68.523, 70.124, 74.599 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 49.010 - 1.800 |
| R因子 | 0.1743 |
| Rwork | 0.172 |
| R-free | 0.20840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.015 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.465 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.13_2998) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 49.010 | 1.864 |
| 分解能 [Å] (高) | 1.800 | 1.800 |
| Rmerge_l_obs | 0.068 | 0.472 |
| Rpim | 0.036 | 0.267 |
| 独立反射数 | 33573 | 3218 |
| <I/σ(I)> | 15.58 | 2.61 |
| 完全性 [%] | 98.8 | 96.03 |
| 冗長性 | 4.5 | 3.8 |
| CC(1/2) | 0.998 | 0.803 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277.15 | 16.% PEG 3350, 0.06M MES, 0.04M MES_Na |
