6I8T
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH AN ISOINDOLINONE 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 | 2008-11-25 |
| Detector | Nonius Kappa CCD |
| Wavelength(s) | 0.961 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 58.181, 63.965, 97.678 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 39.420 - 2.100 |
| R因子 | 0.21519 |
| Rwork | 0.212 |
| R-free | 0.28025 |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.006 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.397 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0230) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 40.000 | 2.180 |
| 分解能 [Å] (高) | 2.100 | 2.100 |
| Rmerge_l_obs | 0.065 | 0.236 |
| 独立反射数 | 21391 | |
| <I/σ(I)> | 22 | 3.5 |
| 完全性 [%] | 97.3 | 84.5 |
| 冗長性 | 4.6 | 3.2 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION | 8.5 | 277 | 20-25% PEG 550, 8% 2-propanol and 100 mM Tris-HCl pH 8.5 |
