8VKC
Crystal structure of dehaloperoxidase A in complex with substrate 4-nitrophenol
This is a non-PDB format compatible entry.
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 | 2022-09-25 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.824, 67.936, 68.276 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.430 - 2.030 |
Rwork | 0.154 |
R-free | 0.27450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2qfk |
RMSD bond length | 0.009 |
RMSD bond angle | 1.572 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.430 | 2.083 |
High resolution limit [Å] | 2.030 | 2.030 |
Number of reflections | 16983 | 973 |
<I/σ(I)> | 12.4 | |
Completeness [%] | 93.0 | |
Redundancy | 3.7 | |
CC(1/2) | 0.980 | 0.314 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | MPEG 2000, ammonium sulfate, sodium cacodylate |