5N18

Second Bromodomain (BD2) from Candida albicans Bdf1 bound to an imidazopyridine (compound 2)

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 1 21 1
Unit cell lengths	46.484, 35.997, 64.495
Unit cell angles	90.00, 107.61, 90.00

Refinement procedure

Resolution	44.307 - 1.450
R-factor	0.1613
Rwork	0.159
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n13
RMSD bond length	0.002
RMSD bond angle	0.739
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]	44.307	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.047	0.442
Rpim	0.035	0.321
Number of reflections	34661	3549
<I/σ(I)>	12.1
Completeness [%]	95.2	97.3
Redundancy	2.45	2.4
CC(1/2)	0.998	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	Crystals were obtained by mixing a solution of 22 mg/mL protein and 1.5 mM inhibitor with 0.1 M sodium acetate (pH 4.6) and 25% (w/v) PEG 3000.