4QOR
Structure of Bacillus pumilus catalase with chlorophenol bound.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-01-17 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.660, 109.080, 103.030 |
| Unit cell angles | 90.00, 91.90, 90.00 |
Refinement procedure
| Resolution | 102.970 - 1.950 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.21990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.575 |
| 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] | 102.973 | 28.652 | 2.060 |
| High resolution limit [Å] | 1.950 | 6.170 | 1.950 |
| Rmerge | 0.047 | 0.415 | |
| Total number of observations | 13628 | 50200 | |
| Number of reflections | 138428 | ||
| <I/σ(I)> | 7.1 | 12 | 1.8 |
| Completeness [%] | 94.1 | 93.2 | 90.2 |
| Redundancy | 2.7 | 3.1 | 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 |
