8EJN

Structure of dehaloperoxidase A in complex with 2,4-dichlorophenol

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	57.881, 67.323, 69.199
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.091 - 1.481
Rwork	0.160
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ew6
RMSD bond length	0.014
RMSD bond angle	1.880
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.091	1.519
High resolution limit [Å]	1.480	1.481
Rmerge	0.063	0.641
Rmeas	0.070
Rpim	0.030	0.369
Number of reflections	44772	3047
<I/σ(I)>	21.9
Completeness [%]	98.0
Redundancy	5.2
CC(1/2)	1.000	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	27-33% PEG 4000, 0.2 M Ammonium Sulfate, 0.020 M Sodium Cacodylate, pH 6.0-6.5