9FBJ

Dye-decolourising peroxidase DtpB XRPP experiment (500 kGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2022-11-24
Detector	RAYONIX MX300-HS
Wavelength(s)	1.1263
Spacegroup name	P 21 21 21
Unit cell lengths	87.070, 122.745, 199.978
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.970 - 1.900
R-factor	0.22641
Rwork	0.224
R-free	0.27242
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.216
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]	34.970	1.949
High resolution limit [Å]	1.900	1.900
Number of reflections	168768	11738
<I/σ(I)>	6.4	1.1
Completeness [%]	100.0
Redundancy	57.3	56.8
CC(1/2)	0.986	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	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