1ONY
Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-08-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| 格子定数 [Å] | 89.015, 89.015, 105.352 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 17.440 - 2.150 |
| R因子 | 0.206 |
| Rwork | 0.194 |
| R-free | 0.22000 |
| 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] | 0.007 |
| 結合角の平均二乗偏差(RMSD) [度] | 22.700 * |
| 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 | 2.070 |
| 分解能 [Å] (高) | 2.000 | 2.000 |
| Rmerge_l_obs | 0.065 | 0.571 |
| 独立反射数 | 30332 | |
| <I/σ(I)> | 16.9 | 2.1 |
| 完全性 [%] | 81.3 | 96.5 |
| 冗長性 | 4.8 | 4.1 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 * | 4 * | Puius, Y.A., (1997) Proc.Natl.Acad.Sci.USA, 94, 13420. * |
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 | drop | protein | 5 (mg/ml) | |
| 10 | 1 | reservoir | HEPES | 0.1 (mM) | |
| 11 | 1 | reservoir | magnesium acetate | 0.2 (M) | |
| 12 | 1 | reservoir | PEG8000 | 12-14 (%(w/v)) | |
| 2 | 1 | drop | Tris-HCl | 5 (mM) | |
| 3 | 1 | drop | 12.5 (mM) | ||
| 4 | 1 | drop | EDTA | 0.1 (mM) | |
| 5 | 1 | drop | dithiothreitol | 1.5 (mM) | |
| 6 | 1 | drop | BPPM | 1.7 (mM) | |
| 7 | 1 | drop | HEPES | 0.05 (mM) | |
| 8 | 1 | drop | magnesium acetate | 0.1 (M) | |
| 9 | 1 | drop | PEG8000 | 6-7 (%(w/v)) |
