4QOQ
Structure of Bacillus pumilus catalase with guaiacol bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-13 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 91.790, 108.109, 103.409 |
Unit cell angles | 90.00, 91.98, 90.00 |
Refinement procedure
Resolution | 103.350 - 1.700 |
R-factor | 0.163 |
Rwork | 0.162 |
R-free | 0.18970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.799 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.21) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 103.350 | 46.622 | 1.790 |
High resolution limit [Å] | 1.700 | 5.380 | 1.700 |
Rmerge | 0.039 | 0.400 | |
Total number of observations | 18326 | 84244 | |
Number of reflections | 210092 | ||
<I/σ(I)> | 9.4 | 12.9 | 1.8 |
Completeness [%] | 95.2 | 90.5 | 98.6 |
Redundancy | 2.7 | 2.8 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.1 M sodium acetate pH 4.6, 50 mM NaCl, 10 mM CoCl2 and 12-20% 2-methyl-2,4-pentanediol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |