3G46
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloroform bound to the XE4 cavity
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2005-11-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9 |
| Spacegroup name | C 1 2 1 |
| 格子定数 [Å] | 92.536, 43.487, 82.853 |
| 格子定数 [度] | 90.00, 122.25, 90.00 |
精密化法
| 残基 | 46.300 - 0.910 |
| R因子 | 0.1288 |
| Rwork | 0.129 |
| R-free | 0.15550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sdh |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.007 |
| 結合角の平均二乗偏差(RMSD) [度] | 0.022 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 46.300 | 1.010 |
| 分解能 [Å] (高) | 0.910 | 0.910 |
| Rmerge_l_obs | 0.075 | 0.189 |
| 独立反射数 | 160199 | |
| <I/σ(I)> | 20 | 4.7 |
| 完全性 [%] | 77.9 | 59.3 |
| 冗長性 | 4 | 2.1 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | MICROBATCH | 7.5 | 296 | 1.5-2.5M PHOSPHATE BUFFER, PH 7.50, SMALL TUBES, TEMPERATURE 298K, Microbatch, temperature 296K |
