4Y55
Crystal structure of Buffalo lactoperoxidase with Rhodanide at 2.09 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 77 |
| Detector technology | CCD |
| Collection date | 2014-11-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.012, 80.047, 76.800 |
| Unit cell angles | 90.00, 102.64, 90.00 |
Refinement procedure
| Resolution | 35.330 - 2.100 |
| R-factor | 0.2387 |
| Rwork | 0.236 |
| R-free | 0.29810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o86 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.823 |
| Data reduction software | AUTOMAR |
| Data scaling software | AUTOMAR |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.130 |
| High resolution limit [Å] | 2.090 | 5.670 | 2.090 |
| Rmerge | 0.133 | 0.038 | 0.773 |
| Rmeas | 0.154 | 0.044 | 0.890 |
| Rpim | 0.077 | 0.022 | 0.438 |
| Total number of observations | 144160 | ||
| Number of reflections | 37445 | ||
| <I/σ(I)> | 12 | ||
| Completeness [%] | 98.6 | 99 | 100 |
| Redundancy | 3.9 | 3.9 | 4.1 |
| CC(1/2) | 0.998 | 0.781 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | Ammonium Iodide |
