6OO1
Dehaloperoxidase B in complex with substrate o-cresol
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 | 2019-02-21 |
Detector | RAYONIX MX300-HS |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.273, 67.690, 67.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.260 - 1.602 |
Rwork | 0.171 |
R-free | 0.19860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ixf |
RMSD bond length | 0.009 |
RMSD bond angle | 1.530 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.260 | 1.643 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmeas | 0.054 | 0.594 |
Rpim | 0.025 | 0.360 |
Number of reflections | 34115 | 2202 |
<I/σ(I)> | 28.6 | |
Completeness [%] | 98.4 | 85.97 |
Redundancy | 3.9 | 2 |
CC(1/2) | 0.997 | 0.721 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | MPEG 2000, ammonium sulphate, sodium cacodylate |