7SJC
Crystal structure of dehaloperoxidase B in complex with gamma-terpinene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-07-31 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 59.817, 67.606, 67.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.810 - 1.700 |
| Rwork | 0.199 |
| R-free | 0.24530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ixf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.555 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.810 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 9.100 | |
| Number of reflections | 30764 | 2118 |
| <I/σ(I)> | 10 | |
| Completeness [%] | 99.8 | |
| Redundancy | 4.6 | |
| CC(1/2) | 0.996 | 0.768 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulfate, Na cacodylate |
