1H5C
X-ray induced reduction of horseradish peroxidase C1A Compound III (100-200% dose)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-3 |
| Synchrotron site | ESRF |
| Beamline | ID14-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-03-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.206, 67.049, 117.146 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.480 - 1.620 |
| R-factor | 0.178 |
| Rwork | 0.178 |
| R-free | 0.19800 |
| Structure solution method | OTHER |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.500 | 1.660 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.066 | 0.291 |
| Number of reflections | 41017 | |
| <I/σ(I)> | 15.5 | 5.3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.84 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 20% (W/V) PEG 4000, 0.2 M CALCIUM ACETATE, 0.1 M CACODYLATE BUFFER, PH 6.5 |
