4BZN
Crystal structure of PIM1 in complex with a Pyrrolo(1,2-a)Pyrazinone inhibitor
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 | 2008-04-29 |
| Detector | MARRESEARCH |
| Spacegroup name | P 65 |
| 格子定数 [Å] | 96.802, 96.802, 79.995 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 残基 | 30.000 - 1.900 |
| R因子 | 0.17766 |
| Rwork | 0.177 |
| R-free | 0.19879 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yxt |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.341 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 30.000 | 1.970 |
| 分解能 [Å] (高) | 1.900 | 1.900 |
| Rmerge_l_obs | 0.060 | 0.470 |
| 独立反射数 | 33517 | |
| <I/σ(I)> | 12.3 | 2.7 |
| 完全性 [%] | 99.7 | 99.6 |
| 冗長性 | 3.6 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | 20% PEG 3350K, 0.3 M NACL, 0.1 M TRISHCL PH 7.6 |
