5FE3

Crystal structure of human PCAF bromodomain in complex with fragment MB360 (fragment 4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-21
Detector	Bruker Platinum 135
Wavelength(s)	1.54399
Spacegroup name	H 3
Unit cell lengths	99.721, 99.721, 100.742
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.790 - 2.120
R-factor	0.19997
Rwork	0.198
R-free	0.23693
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 3GG3
RMSD bond length	0.015
RMSD bond angle	1.451
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]	32.780	2.230
High resolution limit [Å]	2.120	2.120
Rmerge	0.065	0.368
Number of reflections	21067
<I/σ(I)>	13.9	2
Completeness [%]	99.3	97.8
Redundancy	5.3	3.1

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