6Q31

Dye type peroxidase Aa from Streptomyces lividans: 156.8 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	73.042, 68.368, 74.974
Unit cell angles	90.00, 105.76, 90.00

Refinement procedure

Resolution	37.386 - 1.780
R-factor	0.1799
Rwork	0.178
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i43
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]	44.680	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.884	0.877
Number of reflections	68910
<I/σ(I)>	2.58	0.61
Completeness [%]	100.0	99.8
Redundancy	47.4	11.7
CC(1/2)	0.956	0.521

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)