5FE1

Crystal structure of human PCAF bromodomain in complex with fragment BR004 (fragment 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-09-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	H 3
Unit cell lengths	99.670, 99.670, 100.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.470 - 2.220
R-factor	0.20991
Rwork	0.208
R-free	0.24083
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 3GG3
RMSD bond length	0.014
RMSD bond angle	1.496
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.470	2.340
High resolution limit [Å]	2.220	2.220
Rmerge	0.092	0.728
Number of reflections	18352
<I/σ(I)>	11.2	2
Completeness [%]	100.0	100
Redundancy	4.4	4.3

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