6BKW
BTK complex with compound 12
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-09-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.07230 |
| Spacegroup name | P 61 |
| 格子定数 [Å] | 108.765, 108.765, 41.863 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 31.289 - 1.499 |
| R因子 | 0.1638 |
| Rwork | 0.163 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 1.113 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 35.000 | 35.000 | 1.530 |
| 分解能 [Å] (高) | 1.499 | 4.070 | 1.500 |
| Rmerge_l_obs | 0.077 | 0.052 | 0.543 |
| Rmeas | 0.089 | 0.062 | 0.736 |
| Rpim | 0.044 | 0.033 | 0.493 |
| 独立反射数 | 43469 | 2317 | 1428 |
| <I/σ(I)> | 11.1 | ||
| 完全性 [%] | 95.3 | 96.9 | 63.5 |
| 冗長性 | 3.9 | 3.5 | 1.5 |
| CC(1/2) | 0.995 | 0.449 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION | 7 | 277 | PEG 10000, Li2SO4, pH 7.0 |
