9FBA

Dye-decolourising peroxidase DtpB (392 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	86.965, 121.963, 199.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.150 - 2.400
R-factor	0.24363
Rwork	0.242
R-free	0.27311
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.103
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.150	2.460
High resolution limit [Å]	2.400	2.400
Number of reflections	83736	5794
<I/σ(I)>	1.24	0.39
Completeness [%]	100.0
Redundancy	113.3
CC(1/2)	0.990	0.460

Crystallization Conditions

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