6I8I

Dye type peroxidase Aa from Streptomyces lividans: 98.4 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	2018-01-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	72.970, 68.295, 74.819
Unit cell angles	90.00, 105.72, 90.00

Refinement procedure

Resolution	44.604 - 1.830
R-factor	0.1683
Rwork	0.167
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i43
RMSD bond length	0.006
RMSD bond angle	0.836
Data reduction software	DIALS
Data scaling software	cctbx.prime
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.604	1.860
High resolution limit [Å]	1.830	1.830
Rmerge	0.745	0.767
Number of reflections	62552
<I/σ(I)>	2.69	0.68
Completeness [%]	100.0	99.9
Redundancy	32.2	10.8
CC(1/2)	0.960	0.670

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)