1H5L
X-ray induced reduction of horseradish peroxidase C1A Compound III (89-100% dose)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-09-15 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.318, 67.392, 117.467 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.140 - 1.600 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.21900 |
| Structure solution method | OTHER |
| RMSD bond length | 0.005 |
| 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] | 38.100 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.086 | 0.219 |
| Number of reflections | 37703 | |
| <I/σ(I)> | 8.8 | 3.4 |
| Completeness [%] | 86.9 | 60.1 |
| Redundancy | 2.44 |
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 |
