7XWK
structure of patulin-detoxifying enzyme Y155F with NADPH and substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | LIQUID ANODE |
Source details | BRUKER METALJET |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2021-08-15 |
Detector | BRUKER PHOTON 100 |
Wavelength(s) | 1.34138 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 85.333, 65.090, 89.494 |
Unit cell angles | 90.00, 107.37, 90.00 |
Refinement procedure
Resolution | 35.280 - 2.120 |
R-factor | 0.2003 |
Rwork | 0.197 |
R-free | 0.26840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7xwi |
RMSD bond length | 0.011 |
RMSD bond angle | 1.778 |
Data reduction software | SAINT |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.280 | 2.150 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.156 | 0.446 |
Number of reflections | 53451 | 2199 |
<I/σ(I)> | 0.4457 | |
Completeness [%] | 99.9 | |
Redundancy | 6.58 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 22-23% PEG Smear Broad, 0.1 M MES pH 6.5 |