8PXP
Compound II structure of Y389F variant of A type dye-decolourising peroxidase DtpAa
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.8 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.939, 67.543, 70.797 |
| Unit cell angles | 90.00, 104.77, 90.00 |
Refinement procedure
| Resolution | 43.880 - 2.010 |
| R-factor | 0.21003 |
| Rwork | 0.210 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.765 |
| Data reduction software | DIALS |
| Data scaling software | xia2.multiplex |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.21_5207: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.080 | 2.040 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.316 | 1.174 |
| Number of reflections | 45274 | 2256 |
| <I/σ(I)> | 8.9 | 2.9 |
| Completeness [%] | 99.0 | |
| Redundancy | 5.2 | |
| CC(1/2) | 0.958 | 0.368 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7 | 293 | 1:1 v/v solutions of 6.2 mg/ Y389F DtpAa in 20 mM sodium phosphate, 150 mM NaCl pH 7 with a precipitant solution consisting of 100 mM HEPES pH 7, 20% PEG 4000 |
