5ZGS
Crystal structure of the complex of bovine lactoperoxidase with multiple SCN and OSCN ions in the distal heme cavity
Replaces: 3TUWExperimental 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 | 2010-10-21 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.924, 79.717, 77.005 |
| Unit cell angles | 90.00, 102.22, 90.00 |
Refinement procedure
| Resolution | 75.260 - 2.200 |
| R-factor | 0.17969 |
| Rwork | 0.176 |
| R-free | 0.24635 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3TUW |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.790 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.260 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Number of reflections | 31983 | |
| <I/σ(I)> | 10.2 | 3.8 |
| Completeness [%] | 98.4 | 92 |
| Redundancy | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | Ammonium Iodide, PEG3350, pH6.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
