7SJG

Structure of Dehaloperoxidase B in Complex with Thymoquinone

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	58.358, 67.565, 67.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.200 - 1.400
Rwork	0.142
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.018
RMSD bond angle	2.258
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]	44.200	1.436
High resolution limit [Å]	1.400	1.400
Number of reflections	53478	3750
<I/σ(I)>	17.1
Completeness [%]	99.9
Redundancy	4.7
CC(1/2)	0.999	0.541

Crystallization Conditions

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