6Z37
TodX monoaromatic hydrocarbon channel deltaS2 mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I02 |
Synchrotron site | Diamond |
Beamline | I02 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 80.126, 116.543, 170.068 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.070 - 3.050 |
R-factor | 0.2347 |
Rwork | 0.231 |
R-free | 0.29830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3brz |
RMSD bond length | 0.010 |
RMSD bond angle | 1.338 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.070 | 3.260 |
High resolution limit [Å] | 3.050 | 3.050 |
Rpim | 0.034 | 0.200 |
Number of reflections | 15557 | 2777 |
<I/σ(I)> | 11.5 | 2 |
Completeness [%] | 100.0 | |
Redundancy | 7.3 | |
CC(1/2) | 0.995 | 0.935 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M Na-citrate (pH 3.5), 0.2 M Li2SO4, 28% PEG 400 |