6DQ7
LINKED KDM5A JMJ DOMAIN BOUND TO THE POTENTIAL HYDROLYSIS PRODUCT OF INHIBITOR N45 i.e. 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-13 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 1.00000 |
Spacegroup name | C 1 2 1 |
格子定数 [Å] | 117.506, 62.309, 46.695 |
格子定数 [度] | 90.00, 92.39, 90.00 |
精密化法
残基 | 33.140 - 1.852 |
R因子 | 0.1927 |
Rwork | 0.192 |
R-free | 0.20930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ivb |
結合角の平均二乗偏差(RMSD) [度] | 0.465 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((dev_2666: ???)) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 33.140 | 1.920 |
分解能 [Å] (高) | 1.850 | 1.850 |
Rmerge_l_obs | 0.076 | 0.593 |
Rpim | 0.037 | 0.299 |
独立反射数 | 28578 | 2696 |
<I/σ(I)> | 19.2 | 2.3 |
完全性 [%] | 99.5 | 95.7 |
冗長性 | 5 | 4.4 |
CC(1/2) | 0.833 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 1.2-1.35 M (NH4)2SO4, 0.1 M Tris-HCl (pH 8.6-9.2) 0-20% glycerol 25 mM (Na/K) dibasic/monobasic phosphate |