5H9P
Crystal Structure of Human Galectin-3 CRD in Complex with TD139
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE BL13B1 |
Synchrotron site | NSRRC |
Beamline | BL13B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
格子定数 [Å] | 37.168, 57.145, 63.651 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 26.067 - 2.040 |
R因子 | 0.1684 |
Rwork | 0.165 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2nmn |
結合長の平均二乗偏差(RMSD) [Å] | 0.005 |
結合角の平均二乗偏差(RMSD) [度] | 1.025 |
Data reduction software | PHENIX |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.9_1692) |
Quality characteristics
Overall | Inner shell | Outer shell | |
分解能 [Å] (低) | 30.000 | 30.000 | 2.110 |
分解能 [Å] (高) | 2.040 | 4.390 | 2.040 |
Rmerge_l_obs | 0.071 | 0.039 | 0.355 |
Rmeas | 0.074 | 0.041 | 0.378 |
Rpim | 0.022 | 0.012 | 0.124 |
Total number of observations | 95013 | ||
独立反射数 | 9047 | ||
<I/σ(I)> | 15.2 | ||
完全性 [%] | 99.0 | 99.4 | 95.1 |
冗長性 | 10.5 | 10.1 | 7.8 |
CC(1/2) | 1.000 | 0.964 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1 M Tris pH 8.0, 0.2 M LiSO4, 30% (w/v) PEG 4000 |