7SJH

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

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	2021-09-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.839, 67.375, 67.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.380 - 1.870
Rwork	0.185
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.013
RMSD bond angle	1.838
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]	37.380	1.918
High resolution limit [Å]	1.870	1.870
Number of reflections	22814	1621
<I/σ(I)>	26.3
Completeness [%]	97.9
Redundancy	4.7
CC(1/2)	0.989	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	MPEG 2000, ammonium sulfate, Na cacodylate