4QOO
Structure of Bacillus pumilus catalase with resorcinol 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 | 2014-03-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.907, 108.597, 103.524 |
| Unit cell angles | 90.00, 92.01, 90.00 |
Refinement procedure
| Resolution | 103.460 - 1.750 |
| R-factor | 0.1802 |
| Rwork | 0.179 |
| R-free | 0.20950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qwl |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.748 |
| 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] | 103.460 | 46.742 | 1.840 |
| High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
| Rmerge | 0.030 | 0.423 | |
| Total number of observations | 16375 | 74848 | |
| Number of reflections | 197688 | ||
| <I/σ(I)> | 9.5 | 17 | 1.7 |
| Completeness [%] | 97.0 | 92.3 | 99.3 |
| Redundancy | 2.5 | 2.7 | 2.5 |
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 |
