6NE5
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-10-15 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 39.332, 135.942, 60.051 |
| 格子定数 [度] | 90.00, 95.95, 90.00 |
精密化法
| 残基 | 29.612 - 1.850 |
| R因子 | 0.1733 |
| Rwork | 0.172 |
| R-free | 0.20680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5iez |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.006 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.790 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14_3260) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 30.000 | 1.880 |
| 分解能 [Å] (高) | 1.850 | 1.850 |
| Rmerge_l_obs | 0.052 | 0.290 |
| Rmeas | 0.059 | 0.360 |
| Rpim | 0.027 | 0.190 |
| 独立反射数 | 42920 | 1918 |
| <I/σ(I)> | 24.5 | 2.2 |
| 完全性 [%] | 80.0 | 70.3 |
| 冗長性 | 3.9 | 2.7 |
| CC(1/2) | 0.708 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | EVAPORATION | 7 | 291 | PEG 3350, MgCl2, Bis-Tris6.5 |
