8G7G
Crystal Structure of FosB from Bacillus cereus with Zinc and (1-hydroxy-2-methylpropyl)phosphonic 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 | 2015-06-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.234, 68.534, 69.541 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.185 - 2.230 |
Rwork | 0.177 |
R-free | 0.24610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jh6 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.514 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (8.0.004) |
Refinement software | REFMAC (5.8.0403) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.270 |
High resolution limit [Å] | 2.230 | 6.050 | 2.230 |
Rmerge | 0.144 | 0.042 | 0.552 |
Rmeas | 0.154 | 0.046 | 0.600 |
Rpim | 0.055 | 0.017 | 0.226 |
Total number of observations | 121114 | ||
Number of reflections | 15452 | 870 | 738 |
<I/σ(I)> | 4.2 | ||
Completeness [%] | 99.7 | 99.5 | 98.5 |
Redundancy | 7.8 | 7.2 | 6.6 |
CC(1/2) | 0.986 | 0.999 | 0.845 |
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 (50 mM Mg formate and 16% (w/v) PEG 3350) were mixed in a Hampton Research VDX plate with a 1:1 ratio of each solution. Cryoprotected in its reservoir solution with 20% glycerol added prior to rapid freezing in liquid nitrogen. |