2CIX
chloroperoxidase complexed with cyclopentanedione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 57.440, 150.350, 99.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.730 - 1.800 |
R-factor | 0.18 |
Rwork | 0.178 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cpo |
RMSD bond length | 0.013 |
RMSD bond angle | 1.513 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.140 | 0.410 |
Number of reflections | 39927 | |
<I/σ(I)> | 16.3 | 3.8 |
Completeness [%] | 97.1 | 92.5 |
Redundancy | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 3.6 | ML: 22 % PEG3000, 0.1 M KBR, 0.1 M CITRATE PH 3.6 CRYSTALS WERE SOAKED IN ML SUPPLEMENTED WITH 200 MM CYCLOPENTANEDIONE, 10 % DMSO |