5N17

First Bromodomain (BD1) from Candida albicans Bdf1 bound to a dibenzothiazepinone (compound 3)

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	2016-04-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9660
Spacegroup name	P 41 21 2
Unit cell lengths	70.413, 70.413, 124.169
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.790 - 1.600
R-factor	0.2142
Rwork	0.213
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n15
RMSD bond length	0.004
RMSD bond angle	0.857
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]	49.800	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.067	0.689
Rpim	0.025	0.285
Number of reflections	41446	4131
<I/σ(I)>	16.1
Completeness [%]	98.3	99.6
Redundancy	7.6	6.5
CC(1/2)	0.998	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	Crystals were obtained by mixing a solution of 25 mg/mL protein and 1.5 mM inhibitor with 0.1 M sodium acetate (pH 4.6) and 2.4 M ammonium sulfate.