4QON
Structure of Bacillus pumilus catalase with catechol 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 | 92.140, 109.116, 103.695 |
Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
Resolution | 109.120 - 1.800 |
R-factor | 0.2074 |
Rwork | 0.206 |
R-free | 0.23830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qwl |
RMSD bond length | 0.017 |
RMSD bond angle | 1.672 |
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] | 109.120 | 46.937 | 1.900 |
High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
Rmerge | 0.033 | 0.354 | |
Total number of observations | 12573 | 56024 | |
Number of reflections | 173800 | ||
<I/σ(I)> | 7.6 | 15 | 2.2 |
Completeness [%] | 92.3 | 86.6 | 96.8 |
Redundancy | 2.2 | 2.4 | 2.1 |
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 |