1NL9
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 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 | CCD |
| Collection date | 2002-07-04 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| 格子定数 [Å] | 88.730, 88.730, 105.910 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 19.770 - 2.400 |
| R因子 | 0.208 |
| Rwork | 0.192 |
| R-free | 0.24700 |
| 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] | 0.006 |
| 結合角の平均二乗偏差(RMSD) [度] | 21.700 * |
| Data scaling software | HKL-2000 |
| Phasing software | CNX (2000) |
| Refinement software | CNX (2000) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 2.490 |
| 分解能 [Å] (高) | 2.300 | 2.400 |
| Rmerge_l_obs | 0.070 | 0.258 |
| 独立反射数 | 19212 | |
| <I/σ(I)> | 15.2 | 4.06 |
| 完全性 [%] | 92.1 | 77.5 |
| 冗長性 | 4.4 | 3.3 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | unknown * | 7.1 | 277 | Precipitation 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) |
