8VZR

Crystal structure of dehaloperoxidase A in complex with substrate 4-bromo-o-cresol

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	2022-11-03
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	58.404, 67.756, 68.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.136 - 1.640
Rwork	0.156
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qfk
RMSD bond length	0.010
RMSD bond angle	1.649
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.140	1.682
High resolution limit [Å]	1.640	1.640
Number of reflections	33787	2361
<I/σ(I)>	30.8
Completeness [%]	99.8
Redundancy	9.3
CC(1/2)	0.987	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	MPEG2000, ammonium sulfate, sodium cacodylate