7SJF

Structure of Dehaloperoxidase B in Complex with Thymol

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	2021-07-31
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.316, 66.898, 67.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.344 - 1.960
Rwork	0.207
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.012
RMSD bond angle	1.865
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]	37.344	1.858
High resolution limit [Å]	1.810	1.811
Number of reflections	20141	1123
<I/σ(I)>	22.1
Completeness [%]	83.1
Redundancy	4.2
CC(1/2)	0.998	0.793

Crystallization Conditions

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