5QI2
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of human PARP14 Macrodomain 3 in complex with FMOPL000110a
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 21 21 21 |
格子定数 [Å] | 34.280, 41.693, 111.366 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 55.750 - 1.080 |
R因子 | 0.1448 |
Rwork | 0.143 |
R-free | 0.17040 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4abl |
結合長の平均二乗偏差(RMSD) [Å] | 0.014 |
結合角の平均二乗偏差(RMSD) [度] | 1.435 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Quality characteristics
Overall | Inner shell | Outer shell | |
分解能 [Å] (低) | 111.370 | 111.370 | 1.130 |
分解能 [Å] (高) | 1.080 | 3.400 | 1.080 |
Rmerge_l_obs | 0.038 | 0.035 | 0.148 |
Rmeas | 0.042 | 0.039 | 0.209 |
Rpim | 0.017 | 0.016 | 0.147 |
Total number of observations | 296671 | 14029 | 6020 |
独立反射数 | 62559 | ||
<I/σ(I)> | 22.4 | 51.2 | 2.5 |
完全性 [%] | 89.3 | 98.8 | 48.6 |
冗長性 | 4.7 | 5.8 | 1.3 |
CC(1/2) | 0.998 | 0.996 | 0.961 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 277 | 80 mM KBr, 30 % PEG2kMME |