4QOL
Structure of Bacillus pumilus catalase
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 | 91.647, 109.191, 102.829 |
| Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
| Resolution | 102.790 - 1.650 |
| R-factor | 0.1723 |
| Rwork | 0.171 |
| R-free | 0.19920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qwl |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.766 |
| 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] | 102.790 | 48.216 | 1.740 |
| High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
| Rmerge | 0.038 | 0.414 | |
| Total number of observations | 21159 | 95854 | |
| Number of reflections | 233888 | ||
| <I/σ(I)> | 10 | 14.5 | 1.8 |
| Completeness [%] | 96.7 | 93.6 | 95.9 |
| Redundancy | 2.8 | 2.9 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.1 M sodium acetate, 50 mM NaCl, 10 mM CoCl2, 12-20% 2-methyl-2,4-pentanediol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
