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 |