4D1S
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-06-13 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | C 1 2 1 |
格子定数 [Å] | 107.780, 69.273, 50.332 |
格子定数 [度] | 90.00, 99.02, 90.00 |
精密化法
残基 | 25.160 - 1.660 |
R因子 | 0.2049 |
Rwork | 0.204 |
R-free | 0.23131 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2b7a |
結合長の平均二乗偏差(RMSD) [Å] | 0.024 |
結合角の平均二乗偏差(RMSD) [度] | 2.568 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 30.000 | 1.710 |
分解能 [Å] (高) | 1.650 | 1.650 |
Rmerge_l_obs | 0.050 | 0.140 |
独立反射数 | 40914 | |
<I/σ(I)> | 23.5 | 7.48 |
完全性 [%] | 92.9 | 63.3 |
冗長性 | 3.1 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION | 293 | 1.5-2.2 M SODIUM MALONATE PH 7, VAPOUR DIFFUSION 293 K |