5FE7

Crystal structure of human PCAF bromodomain in complex with fragment ZB2216 (fragment 11)

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	2014-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	H 3
Unit cell lengths	99.610, 99.610, 101.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.040 - 2.080
R-factor	0.17338
Rwork	0.171
R-free	0.21278
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb id 3GG3
RMSD bond length	0.016
RMSD bond angle	1.503
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.040	2.190
High resolution limit [Å]	2.080	2.080
Rmerge	0.088	0.836
Number of reflections	22541
<I/σ(I)>	9.4	2.2
Completeness [%]	99.9	100
Redundancy	4.5	4.5

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