4CRD
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-06-25 |
Detector | ADSC CCD |
Spacegroup name | I 2 3 |
格子定数 [Å] | 120.535, 120.535, 120.535 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 85.380 - 2.100 |
R因子 | 0.1922 |
Rwork | 0.191 |
R-free | 0.22032 |
Structure solution method | MAD |
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] | 1.391 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 50.000 | 2.150 |
分解能 [Å] (高) | 2.100 | 2.100 |
Rmerge_l_obs | 0.080 | 0.510 |
独立反射数 | 17077 | |
<I/σ(I)> | 11.4 | 2.4 |
完全性 [%] | 99.5 | 100 |
冗長性 | 5.8 | 4.3 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |