5N16

First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-22
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9650
Spacegroup name	P 21 21 21
Unit cell lengths	75.435, 77.292, 102.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.740 - 1.760
R-factor	0.1804
Rwork	0.178
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n15
RMSD bond length	0.006
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.100	1.820
High resolution limit [Å]	1.760	1.760
Rmerge	0.070	0.626
Rpim	0.037	0.324
Number of reflections	59921	5873
<I/σ(I)>	12.1	2.3
Completeness [%]	99.5	99.3
Redundancy	4.4	4.4
CC(1/2)	0.998	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	Crystals were obtained by mixing a solution of 20 mg/mL protein and 0.4 mM inhibitor with 0.1 M TRIS-HCl (pH 8.5), 23% (w/v) PEG MME 2000 and 10 mM NiCl2.