6E13
Pseudomonas putida PqqB with a non-physiological zinc at the active site binds the substrate mimic, 5-cysteinyl-3,4-dihydroxyphenylalanine (5-Cys-DOPA), non-specifically but supports the proposed function of the enzyme in pyrroloquinoline quinone biosynthesis.
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 295 |
| Detector technology | PIXEL |
| Collection date | 2015-06-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03317 |
| Spacegroup name | P 43 21 2 |
| 格子定数 [Å] | 86.038, 86.038, 107.128 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 45.472 - 2.349 |
| R因子 | 0.1917 |
| Rwork | 0.189 |
| R-free | 0.23560 |
| 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] | 0.979 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Quality characteristics
| Overall | Inner shell | Outer shell | |
| 分解能 [Å] (低) | 50.000 | 50.000 | 2.390 |
| 分解能 [Å] (高) | 2.350 | 6.370 | 2.350 |
| Rmerge_l_obs | 0.125 | 0.063 | 0.927 |
| Rmeas | 0.130 | 0.066 | 0.967 |
| Rpim | 0.037 | 0.020 | 0.274 |
| 独立反射数 | 17434 | 998 | 864 |
| <I/σ(I)> | 7.5 | ||
| 完全性 [%] | 100.0 | 99.7 | 100 |
| 冗長性 | 11.9 | 10.6 | 12.2 |
| CC(1/2) | 0.997 | 0.859 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 2.5 mg/mL PqqB, 50 mM sodium chloride, 10 mM Tris-HCl, pH 7.5 against reservoir solution for unliganded PqqB (11% PEG4000, 0.2 M sodium chloride, 80 uM zinc chloride, 0.1 M Bis-Tris, pH 6.7) |
