5ZY6
catechol methyltransferase spCOMT
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-20 |
| Detector | DECTRIS PILATUS3 X 1M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 71.265, 78.858, 102.781 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 36.813 - 2.099 |
| R因子 | 0.1879 |
| Rwork | 0.185 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4pyj |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.090 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8.2_1309) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 2.140 |
| 分解能 [Å] (高) | 2.099 | 2.100 |
| Rmerge_l_obs | 0.055 | 0.253 |
| 独立反射数 | 34385 | 1668 |
| <I/σ(I)> | 35 | 9 |
| 完全性 [%] | 99.4 | 99.4 |
| 冗長性 | 7.3 | 7.7 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 21% PEG4000, 0.1% MES pH5.6, (NH4)2SO4 |
