7SJB

Crystal structure of dehaloperoxidase B in complex with alpha-terpinene

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)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	60.716, 67.532, 67.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.766 - 1.718
Rwork	0.159
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.016
RMSD bond angle	2.169
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.770	1.762
High resolution limit [Å]	1.718	1.720
Rmerge	0.056
Number of reflections	30039	1953
<I/σ(I)>	31.2
Completeness [%]	99.4
Redundancy	5
CC(1/2)	0.996	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	MPEG 2000, ammonium sulfate, Na cacodylate