1NNY
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 23 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 | 2001-03-05 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
格子定数 [Å] | 89.110, 89.110, 106.210 |
格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
残基 | 19.850 - 2.400 |
R因子 | 0.218 |
Rwork | 0.195 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1TYR and initial refinement |
結合長の平均二乗偏差(RMSD) [Å] | 0.009 |
結合角の平均二乗偏差(RMSD) [度] | 21.900 * |
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 | 2.380 |
分解能 [Å] (高) | 2.300 | 2.300 |
Rmerge_l_obs | 0.075 | 0.420 |
独立反射数 | 20156 | |
<I/σ(I)> | 17.75 | 1.4 |
完全性 [%] | 91.0 | 70.6 |
冗長性 | 4.4 | 5.1 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | unknown * | 7.1 | 277 | Precipiation buffer: 100mM 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) |