6HN8

Structure of BM3 heme domain in complex with troglitazone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	60.905, 120.375, 145.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.522 - 1.997
R-factor	0.16
Rwork	0.159
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4key
RMSD bond length	0.003
RMSD bond angle	0.855
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.522	2.048
High resolution limit [Å]	1.997	1.997
Rmerge		0.952
Rmeas	0.149
Number of reflections	73144
<I/σ(I)>	10.8
Completeness [%]	99.4	95.1
Redundancy	6.6	5.8
CC(1/2)	0.997	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M ammonium chloride, 20% PEG 3350