7Z99
Crystal structure of F191M variant of Variovorax paradoxus indole monooxygenase (VpIndA1) in complex with methyl phenyl sulfoxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-01-17 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 2.101424 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 93.468, 93.468, 110.316 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 45.580 - 1.920 |
R-factor | 0.1605 |
Rwork | 0.159 |
R-free | 0.19170 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 7z4x |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.730 | 46.730 | 1.960 |
High resolution limit [Å] | 1.920 | 9.000 | 1.920 |
Rmerge | 0.078 | 0.046 | 1.009 |
Rmeas | 0.081 | 0.047 | 1.153 |
Rpim | 0.019 | 0.011 | 0.529 |
Total number of observations | 645788 | 7377 | 2120 |
Number of reflections | 38322 | 484 | 587 |
<I/σ(I)> | 23.4 | 54.7 | 1.1 |
Completeness [%] | 88.9 | 99.5 | 21.1 |
Redundancy | 16.9 | 15.2 | 3.6 |
CC(1/2) | 0.999 | 0.999 | 0.487 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 100 mM Na-acetate pH 5, 1400 mM Na-malonate, 1 mM DTT, 3 mM FAD, 1 mM racemic methyl phenyl sulfoxide, cryo: 15 % (v/v) ethylene glycol |