6E3E
Structure of RORgt in complex with a novel inverse agonist.
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97 |
Spacegroup name | P 61 |
格子定数 [Å] | 99.661, 99.661, 125.280 |
格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
残基 | 43.000 - 2.470 |
R因子 | 0.1746 |
Rwork | 0.172 |
R-free | 0.21350 |
結合長の平均二乗偏差(RMSD) [Å] | 0.010 |
結合角の平均二乗偏差(RMSD) [度] | 1.431 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Quality characteristics
Overall | Inner shell | Outer shell | |
分解能 [Å] (低) | 50.000 | 50.000 | 2.510 |
分解能 [Å] (高) | 2.470 | 6.700 | 2.470 |
Rmerge_l_obs | 0.056 | 0.030 | 0.959 |
Total number of observations | 237220 | ||
独立反射数 | 25214 | 1275 | 1239 |
<I/σ(I)> | 16.9 | ||
完全性 [%] | 99.6 | 97.3 | 99.4 |
冗長性 | 9.4 | 8.8 | 9.6 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5 |