7JOR
Neutron structure of ferric Dehaloperoxidase B
Experimental procedure
| Experimental method | LAUE |
| Source type | NUCLEAR REACTOR |
| Source details | ORNL High Flux Isotope Reactor BEAMLINE CG4D |
| Synchrotron site | ORNL High Flux Isotope Reactor |
| Beamline | CG4D |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2016-07-07 |
| Detector | MAATEL IMAGINE |
| Wavelength(s) | 2-4.5 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.444, 66.120, 68.377 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.230 - 2.050 |
| Rwork | 0.249 |
| R-free | 0.28800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | room temperature x-ray structure |
| RMSD bond length | 0.025 |
| RMSD bond angle | 1.573 |
| Data reduction software | LAUEGEN |
| Data scaling software | SCALA (v1.0) |
| Phasing software | PHASER (v1.0) |
| Refinement software | PHENIX (v1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 17.230 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rpim | 0.118 | 20.300 |
| Number of reflections | 15930 | 1900 |
| <I/σ(I)> | 4.8 | |
| Completeness [%] | 79.2 | 66.3 |
| Redundancy | 5.4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | mPEG 2000, ammonium sulfate, cacodylate buffer |
