6V59

Crystal structure of the diheme peroxidase BthA Y463M variant from Burkholderia thailandensis E264

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	49.970, 87.605, 184.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.230 - 1.593
R-factor	0.1523
Rwork	0.151
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nx0
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	48.230	1.660
High resolution limit [Å]	1.593	3.450	1.593
Rmerge	0.095	0.060	0.482
Rmeas	0.102	0.064	0.524
Rpim	0.038	0.024	0.199
Number of reflections	107369	11317	10070
<I/σ(I)>	6.8
Completeness [%]	98.8	99.1	94
Redundancy	6.6	7	5.6
CC(1/2)		0.996	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM Tris, pH 8.5, 160 mM magnesium chloride, 18% PEG 4000, 20% glycerol