4M13
Crystal structure of ITK in complex with compound 8 [4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide]
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-09-01 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 40.520, 68.900, 49.460 |
| 格子定数 [度] | 90.00, 106.88, 90.00 |
精密化法
| 残基 | 19.810 - 1.850 |
| R因子 | 0.1897 |
| Rwork | 0.187 |
| R-free | 0.23240 |
| Structure solution method | FOURIER SYNTHESIS |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.010 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.010 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | BUSTER (2.11.2) |
| Refinement software | BUSTER (2.11.2) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 20.000 | 1.880 |
| 分解能 [Å] (高) | 1.850 | 1.850 |
| 独立反射数 | 21496 | |
| 完全性 [%] | 95.9 | 99.9 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION | 7.2 | 298 | 12% PEG3350, 0.1M Mg Acetate, 0.1 M HEPES, pH 7.2, VAPOR DIFFUSION, temperature 298K |
