8G7F
Crystal Structure of FosB from Bacillus cereus with Zinc and 1-hydroxypropylphosphonic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-26 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.200, 68.273, 69.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.270 - 2.040 |
R-factor | 0.16395 |
Rwork | 0.161 |
R-free | 0.21492 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jh6 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.483 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (8.0.008) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.080 |
High resolution limit [Å] | 2.040 | 5.540 | 2.040 |
Rmerge | 0.969 | 0.046 | 0.700 |
Total number of observations | 147605 | ||
Number of reflections | 20106 | 1896 | 1927 |
<I/σ(I)> | 3.3 | ||
Completeness [%] | 99.9 | 99.8 | 100 |
Redundancy | 3.9 | 4.2 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | Protein solution (10 mg/mL FosB in 20 mM HEPES buffer, pH 7.5 and 5 mM inhibitor) and reservoir solution (125 mM Mg formate and 20% (w/v) poly(ethylene glycol) (PEG) 3350) were mixed in a Hampton Research VDX plate with a 1:1 ratio of the solutions. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen |