6NX0

Crystal structure of the diheme peroxidase BthA 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	2016-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9791
Spacegroup name	P 21 21 21
Unit cell lengths	51.210, 84.776, 95.831
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.916 - 1.540
R-factor	0.1518
Rwork	0.150
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l4m
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.540	3.320	1.540
Rmerge	0.099	0.047	0.745
Rmeas	0.106	0.050	0.824
Rpim	0.038	0.018	0.344
Total number of observations	468091
Number of reflections	62412	6566	6120
<I/σ(I)>	5.8
Completeness [%]	99.6	99.3	99
Redundancy	7.5	7.7	5.3
CC(1/2)		0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	300 mM ammonium nitrate, 22% (w/v) PEG 3350