4CRB
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 | 2009-06-12 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 3 |
| 格子定数 [Å] | 120.990, 120.990, 120.990 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 42.700 - 1.850 |
| R因子 | 0.191 |
| Rwork | 0.190 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 1.900 |
| 分解能 [Å] (高) | 1.850 | 1.850 |
| Rmerge_l_obs | 0.080 | 0.630 |
| 独立反射数 | 25023 | |
| <I/σ(I)> | 13.9 | 2.2 |
| 完全性 [%] | 99.5 | 100 |
| 冗長性 | 5.1 | 5.1 |
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 |
