4QOP
Structure of Bacillus pumilus catalase with hydroquinone 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 | 92.279, 109.455, 104.199 |
| Unit cell angles | 90.00, 92.05, 90.00 |
Refinement procedure
| Resolution | 104.130 - 1.900 |
| R-factor | 0.2314 |
| Rwork | 0.230 |
| R-free | 0.26140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.515 |
| 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] | 104.132 | 48.445 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.036 | 0.473 | |
| Total number of observations | 13166 | 58853 | |
| Number of reflections | 149181 | ||
| <I/σ(I)> | 7.5 | 13.1 | 1.5 |
| Completeness [%] | 91.9 | 87.2 | 95.3 |
| Redundancy | 2.7 | 2.9 | 2.6 |
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 |
