8CK9

DyP-type peroxidase from Thermobifida halotolerans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	C 2 2 21
Unit cell lengths	70.358, 78.370, 135.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.610 - 1.600
R-factor	0.1584
Rwork	0.157
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.829
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.610	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.100	0.277
Rmeas	0.108	0.302
Rpim	0.041	0.118
Total number of observations	338025	15285
Number of reflections	49674	2387
<I/σ(I)>	11.5	4.7
Completeness [%]	99.9
Redundancy	6.8	6.4
CC(1/2)	0.993	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	282	Protein concentration was at 15 mg/mL in Tris-HCl (20 mM, pH 7.5); mother liquor was 0.2 M sodium nitrate, 0.1 M Bis-Tris propane, pH 7.5, 20% (w/v) PEG3350.