5LVQ

Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide

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	2013-10-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91997
Spacegroup name	H 3
Unit cell lengths	99.859, 99.859, 100.762
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.540 - 2.050
R-factor	0.18235
Rwork	0.180
R-free	0.21795
RMSD bond length	0.016
RMSD bond angle	1.712
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.620	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.054	0.616
Number of reflections	23526
<I/σ(I)>	13.9	2.6
Completeness [%]	100.0	100
Redundancy	4.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	21-35% PEG 3350, 0.1 M Bis-Tris pH 5.5-7.0 or 21-40% medium-molecular-weight PEG smears (MMW PEG smears) buffered either with 0.1 M Bis-Tris pH 6.0-7.5 or 0.1 M Tris pH 7.5-8.8