4QOM
Bacillus pumilus catalase with pyrogallol 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 | 91.853, 109.424, 103.368 |
| Unit cell angles | 90.00, 92.21, 90.00 |
Refinement procedure
| Resolution | 103.290 - 1.650 |
| R-factor | 0.1793 |
| Rwork | 0.178 |
| R-free | 0.20990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1qwl |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.796 |
| 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] | 103.291 | 44.287 | 1.740 |
| High resolution limit [Å] | 1.650 | 5.220 | 1.650 |
| Rmerge | 0.036 | 0.322 | |
| Total number of observations | 20591 | 104265 | |
| Number of reflections | 237624 | ||
| <I/σ(I)> | 8.4 | 17.6 | 2.3 |
| Completeness [%] | 97.2 | 86.6 | 99.8 |
| Redundancy | 2.9 | 3 | 2.9 |
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, 12-20% 2-methyl-2,4-pentanediol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
