6H1L

Structure of the BM3 heme domain in complex with tioconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	58.980, 150.849, 60.997
Unit cell angles	90.00, 95.73, 90.00

Refinement procedure

Resolution	60.692 - 1.968
R-factor	0.1907
Rwork	0.189
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.005
RMSD bond angle	0.754
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]	60.960	2.000
High resolution limit [Å]	1.968	1.968
Rmeas	0.047	0.533
Number of reflections	73804
<I/σ(I)>	15.2	2.2
Completeness [%]	98.6	99.9
Redundancy	3.4	3.5
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate, pH 7