5QRS
PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z1891773393
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 | 2018-07-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 41 2 2 |
格子定数 [Å] | 59.871, 59.871, 110.259 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 59.870 - 2.060 |
R因子 | 0.2156 |
Rwork | 0.213 |
R-free | 0.26050 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6f58 |
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] | 1.450 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Quality characteristics
Overall | Inner shell | Outer shell | |
分解能 [Å] (低) | 110.250 | 110.250 | 2.110 |
分解能 [Å] (高) | 2.060 | 9.210 | 2.060 |
Rmerge_l_obs | 0.428 | 0.076 | 5.119 |
Rmeas | 0.448 | 0.081 | 5.370 |
Rpim | 0.129 | 0.027 | 1.605 |
Total number of observations | 156038 | 2043 | 10508 |
独立反射数 | 13075 | ||
<I/σ(I)> | 10.3 | 21.9 | 2.8 |
完全性 [%] | 100.0 | 99.9 | 100 |
冗長性 | 11.9 | 10.2 | 11.3 |
CC(1/2) | 0.989 | 0.984 | 0.467 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 298 | 0.1 M CdCl, 0.1 M Acetate pH 4.5, 32% PEG 400 |