1NO6
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-02-05 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| 格子定数 [Å] | 88.900, 88.900, 105.680 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 19.250 - 2.400 |
| R因子 | 0.204 |
| Rwork | 0.202 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1TYR and initial internal refinement. |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.012 |
| 結合角の平均二乗偏差(RMSD) [度] | 23.000 * |
| Data scaling software | HKL-2000 |
| Phasing software | CNX (2000) |
| Refinement software | CNX (2000) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 20.000 | 2.430 |
| 分解能 [Å] (高) | 2.350 | 2.350 |
| Rmerge_l_obs | 0.061 | 0.480 |
| 独立反射数 | 18998 | |
| <I/σ(I)> | 29.2 | 2.6 |
| 完全性 [%] | 92.4 | 94.1 |
| 冗長性 | 5.6 | 3.9 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | unknown * | 7.1 | 277 | Precipitant buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
文献の結晶化試薬
| ID | 結晶ID | 溶液 | 試薬名 | 濃度 (単位) (単位) | 詳細 |
| 1 | 1 | 1 | protein | 3-4 (mg/ml) | |
| 2 | 1 | 1 | dithiothreitol | 2-4 (mM) |
