5FE8

Crystal structure of human PCAF bromodomain in complex with compound SL1126 (compound 12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-11
Detector	Bruker Platinum 135
Wavelength(s)	1.54165
Spacegroup name	H 3
Unit cell lengths	99.670, 99.670, 99.625
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.210 - 2.100
R-factor	0.19545
Rwork	0.193
R-free	0.23252
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 3GG3
RMSD bond length	0.015
RMSD bond angle	1.498
Data reduction software	PROTEUM PLUS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.600	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.063	0.537
Number of reflections	21523
<I/σ(I)>	17.9	2.1
Completeness [%]	99.9	99.8
Redundancy	6.9	4

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