6IB5
Mutant of flavin-dependent tryptophan halogenase Thal with altered regioselectivity (Thal-RebH5)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-18 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.9762 |
Spacegroup name | P 64 |
Unit cell lengths | 139.260, 139.260, 144.330 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.110 - 2.120 |
R-factor | 0.1646 |
Rwork | 0.163 |
R-free | 0.19160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6h44 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.866 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14rc3_3199: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.180 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmeas | 0.076 | 1.857 |
Number of reflections | 89845 | 6649 |
<I/σ(I)> | 20.74 | 2.05 |
Completeness [%] | 100.0 | 100 |
Redundancy | 17.89 | 18.66 |
CC(1/2) | 1.000 | 0.763 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.4 | 293 | 0.1 M bicine pH 8.4, 1.3 M K2HPO4/KH2PO4 protein concentration: ~15 mg/mL protein buffer: 10 mM Tris pH 7.4, 50 mM NaCl and 1 mM TCEP drop ratio: 2:1 (P:R) |