6H1O

Structure of the BM3 heme domain in complex with voriconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	59.853, 150.009, 61.069
Unit cell angles	90.00, 96.85, 90.00

Refinement procedure

Resolution	60.633 - 1.734
R-factor	0.163
Rwork	0.161
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kf2
RMSD bond length	0.010
RMSD bond angle	1.068
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]	60.633	1.760
High resolution limit [Å]	1.730	1.730
Rmeas	0.088	0.383
Number of reflections	99892
<I/σ(I)>	8.2	2.2
Completeness [%]	90.6	93.8
Redundancy	3	2.8
CC(1/2)	1.000	0.900

Crystallization Conditions

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