7H8T
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z367659362 (CHIKV_MacB-x1299)
これはPDB形式変換不可エントリーです。
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 | 2023-11-13 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 31 |
| 格子定数 [Å] | 87.407, 87.407, 85.716 |
| 格子定数 [度] | 90.00, 90.00, 120.00 |
精密化法
| 分解能 | 56.800 - 1.430 |
| R因子 | 0.18718 |
| Rwork | 0.186 |
| R-free | 0.21635 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.009 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.571 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 56.740 | 1.450 |
| 分解能 [Å] (高) | 1.430 | 1.430 |
| Rmerge_l_obs | 0.057 | 2.227 |
| Rmeas | 0.060 | 2.410 |
| Rpim | 0.019 | 0.906 |
| Total number of observations | 1326461 | 46289 |
| 独立反射数 | 135335 | 6683 |
| <I/σ(I)> | 17.7 | 0.3 |
| 完全性 [%] | 100.0 | |
| 冗長性 | 9.8 | 6.9 |
| CC(1/2) | 0.999 | 0.338 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293.15 | 0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad |
