6Q3D

Dye type peroxidase Aa from Streptomyces lividans: 235.2 kGy structure

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	2017-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	73.066, 68.377, 75.079
Unit cell angles	90.00, 105.84, 90.00

Refinement procedure

Resolution	37.385 - 1.930
R-factor	0.1824
Rwork	0.180
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS
Data scaling software	cctbx.prime
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.700	1.960
High resolution limit [Å]	1.930	1.930
Rmerge	0.806	0.874
Number of reflections	54263
<I/σ(I)>	2.28	0.47
Completeness [%]	100.0	99.8
Redundancy	46.5	12.7
CC(1/2)	0.966	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8	293	7 mg/ml protein mixed with 17% PEG 1500 and 67 mM MIB buffer (comprising imidazole, malonate and boric acid)