9QQY

Dye-decolourising peroxidase DtpB XRPP experiment (1000 kGy)-PUMP

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)	1.1264
Spacegroup name	P 21 21 21
Unit cell lengths	87.054, 122.576, 200.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.050 - 1.900
R-factor	0.21737
Rwork	0.215
R-free	0.26108
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.048
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.050	1.949
High resolution limit [Å]	1.900	1.900
Number of reflections	168749	11732
<I/σ(I)>	5.9
Completeness [%]	100.0
Redundancy	94.8
CC(1/2)	0.914	0.250

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	291	6.2 mg/mL of protein in 20mM Sodium phosphate, 150mM NaCl pH 7 was mixed with 125 mM MgCl2, 125 mM HEPES, 20% PEG 4000 pH 7.5