6UWE
Crystal structure of recombinant thiocyanate dehydrogenase from Thioalkalivibrio paradoxus saturated with copper
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96900 |
| Spacegroup name | P 1 21 1 |
| 格子定数 [Å] | 90.422, 163.149, 90.631 |
| 格子定数 [度] | 90.00, 119.29, 90.00 |
精密化法
| 分解能 | 44.800 - 1.600 |
| R因子 | 0.1424 |
| Rwork | 0.141 |
| R-free | 0.16020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6i3q |
| 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] | 1.511 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 50.000 | 1.630 |
| 分解能 [Å] (高) | 1.600 | 4.340 | 1.600 |
| Rmerge_l_obs | 0.074 | 0.062 | 0.461 |
| Rmeas | 0.092 | 0.076 | 0.575 |
| Rpim | 0.053 | 0.044 | 0.341 |
| 独立反射数 | 285581 | 14867 | 14013 |
| <I/σ(I)> | 9.3 | 2.1 | |
| 完全性 [%] | 94.4 | 97.1 | 92.6 |
| 冗長性 | 2.6 | 2.6 | 2.6 |
| CC(1/2) | 0.993 | 0.977 | 0.692 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 10 mg/mL TcDH in 25 mM borate buffer, pH 9.5 was mixed with 0.17 M ammonium acetate, 0.085 M sodium citrate, pH 5.6, 25.5% w/v PEG 4000, 15% glycerol. To increase copper incorporation, powder of CuCl was added to drops with crystals 30-40 min prior to harvesting. Sodium cyanate solution was added to the drop with crystals to the final concertation of ~100 mM at the same time as CuCl was added. |
