7RZB
BrxA from Staphylococcus aureus with bacillithiol mixed disulfide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-07-30 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97856 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 84.882, 84.882, 41.037 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.876 - 1.600 |
R-factor | 0.1975 |
Rwork | 0.196 |
R-free | 0.22370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3fhk |
RMSD bond length | 0.006 |
RMSD bond angle | 0.861 |
Data reduction software | xia2 |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 60.020 | 33.876 | 1.690 |
High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
Rmerge | 0.023 | 0.589 | |
Rmeas | 0.047 | 0.026 | 0.672 |
Rpim | 0.018 | 0.010 | 0.314 |
Total number of observations | 131867 | 4541 | 11980 |
Number of reflections | 20331 | 742 | 2856 |
<I/σ(I)> | 16.1 | 39.9 | 1.7 |
Completeness [%] | 99.7 | 99.4 | 98.5 |
Redundancy | 6.5 | 6.1 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 100 mM ammonium phosphate, 10% w/v PEG3350, 10 mM HEPES, 25 mM sodium chloride, 18 mg/mL BrxA, 1 mM bacillithiol disulfide |