5LLZ
Dehaloperoxidase B from Amphitrite ornata: benzotriazole complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-20 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.680, 67.070, 69.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.570 - 1.140 |
| R-factor | 0.1453 |
| Rwork | 0.144 |
| R-free | 0.17940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.967 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.600 | 1.170 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.037 | 0.801 |
| Number of reflections | 100913 | |
| <I/σ(I)> | 17.6 | 1.4 |
| Completeness [%] | 98.0 | 95.3 |
| Redundancy | 4 | 3.2 |
| CC(1/2) | 1.000 | 0.571 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.4 | 277 | 12 mg/ml DHP B in 20 mM Na cacodylate (pH 6.4) was mixed with a reservoir solution comprising 14-20% (w/v) PEG 4000 and 150-250 mM ammonium sulfate. |
