6H4O
Crystal structure of human KDM4A in complex with compound 18a
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-04-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 57.516, 101.374, 142.544 |
| 格子定数 [度] | 90.00, 99.50, 90.00 |
精密化法
| 残基 | 48.950 - 2.250 |
| R因子 | 0.171 |
| Rwork | 0.169 |
| R-free | 0.20300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oq7 |
| 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] | 1.040 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 48.950 | 2.300 |
| 分解能 [Å] (高) | 2.250 | 2.250 |
| Rmerge_l_obs | 0.128 | 1.874 |
| 独立反射数 | 76575 | 4568 |
| <I/σ(I)> | 10 | 1.4 |
| 完全性 [%] | 99.9 | 100 |
| 冗長性 | 6.6 | 6.6 |
| CC(1/2) | 0.996 | 0.357 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | Crystallisation solution is 0.1M Bis-Tris-Propane pH7.5, 12-16% PEG-4000. Inhibitor is soaked in crystals by addition directly to the drops of DMSO dissolved compound |
