6VDT
Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-nitrophenol
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 | 2019-04-04 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.700, 67.660, 67.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.097 - 1.978 |
Rwork | 0.167 |
R-free | 0.22290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.013 |
RMSD bond angle | 2.384 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.990 | 1.820 |
High resolution limit [Å] | 1.770 | 1.770 |
Number of reflections | 25924 | 1325 |
<I/σ(I)> | 20.9 | |
Completeness [%] | 95.6 | |
Redundancy | 4.2 | |
CC(1/2) | 0.999 | 0.600 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.2 M Ammonium Sulphate MPEG 2000, 29-33% |