5CHQ

Dehaloperoxidase B in complex with substrate p-nitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	59.770, 67.619, 67.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.780 - 1.870
R-factor	0.176
Rwork	0.171
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.169
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.870
Number of reflections	23022
<I/σ(I)>	9.15
Completeness [%]	99.2
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	PEG 4000, ammonium sulfate, cacodylate buffer