6QFE
Crystal Structure of Human Kallikrein 5 in complex with GSK144
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-08 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| 格子定数 [Å] | 126.916, 83.840, 62.714 |
| 格子定数 [度] | 90.00, 116.23, 90.00 |
精密化法
| 残基 | 24.450 - 1.670 |
| R因子 | 0.213 |
| Rwork | 0.211 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2psx |
| 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] | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 50.160 | 50.160 | 1.800 |
| 分解能 [Å] (高) | 1.670 | 4.410 | 1.670 |
| Rmerge_l_obs | 0.034 | 0.022 | 0.269 |
| Rmeas | 0.041 | 0.027 | 0.333 |
| Rpim | 0.022 | 0.015 | 0.194 |
| Total number of observations | 182293 | ||
| 独立反射数 | 59041 | 3715 | 7148 |
| <I/σ(I)> | 18 | ||
| 完全性 [%] | 86.2 | 98 | 51.1 |
| 冗長性 | 3.1 | 3.2 | 2.3 |
| CC(1/2) | 0.999 | 0.999 | 0.935 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 100mM Sodium Citrate pH 5.6, 20% PEG 4K, 5% Glycerol, 10% Iso-propanol |
