1H5K
X-ray induced reduction of horseradish peroxidase C1A Compound III (78-89% 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 | 34.600 - 1.600 |
| R-factor | 0.19 |
| Rwork | 0.190 |
| R-free | 0.21300 |
| Structure solution method | OTHER |
| RMSD bond length | 0.005 |
| RMSD bond angle | 21.200 * |
| 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] | 34.600 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.084 | 0.202 |
| Total number of observations | 93590 * | |
| Number of reflections | 37027 | |
| <I/σ(I)> | 9.5 | 4.3 |
| Completeness [%] | 85.5 | 68.5 |
| Redundancy | 2.53 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 6.5 | 4 * | 20% (W/V) PEG 4000, 0.2 M CALCIUM ACETATE, 0.1 M CACODYLATE BUFFER, PH 6.5 |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG8000 | 20 (%) | |
| 2 | 1 | reservoir | calcium acetate | 0.2 (M) | |
| 3 | 1 | reservoir | sodium cacodylate | 0.1 (M) | pH6.5 |
| 4 | 1 | drop | protein | 7.3 (mg/ml) | |
| 5 | 1 | drop | cacodylate | 0.1 (M) | pH6.5 |
