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 |
