7T9E

Crystal structure of dehaloperoxidase B in complex with +(-)-limonene oxide

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.996, 66.742, 67.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.810 - 1.570
Rwork	0.143
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.014
RMSD bond angle	1.923
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]	36.810	1.611
High resolution limit [Å]	1.570	1.570
Number of reflections	35061	2582
<I/σ(I)>	22.67
Completeness [%]	93.5
Redundancy	4
CC(1/2)	0.999	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	MPEG 2000, ammonium sulfate, Na cacodylate