8PWS

Dye-decolourising peroxidase DtpB (56 kGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2019-09-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	86.729, 121.782, 199.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 1.750
R-factor	0.19856
Rwork	0.197
R-free	0.21972
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.931
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.050	1.780
High resolution limit [Å]	1.750	1.750
Number of reflections	212573	10521
<I/σ(I)>	2
Completeness [%]	100.0
Redundancy	64.3
CC(1/2)	0.975	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	293	6.2 mg/mL of protein in 20mM NaPi, 150mM NaCl pH 7 was mixed with 125 mM MgCl2, 125 mM HEPES, 18% PEG 4000 pH 7.5