3TLP

Crystal structure of the fourth bromodomain of human poly-bromodomain containing protein 1 (PB1)

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	2011-07-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	49.431, 60.220, 109.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 2.130
R-factor	0.2037
Rwork	0.201
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 3HMF 2oo1 3dai 3hmh 2oss 2ouo 3d7c 3dwy
RMSD bond length	0.016
RMSD bond angle	1.324
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.750	19.750	2.250
High resolution limit [Å]	2.130	6.740	2.130
Rmerge	0.062	0.022	0.880
Total number of observations		2446	11709
Number of reflections	18871
<I/σ(I)>	14.3	23.5	0.9
Completeness [%]	99.4	94.3	99.8
Redundancy	4.4	3.9	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	25% PEG_MME_2000, 0.015M NiCl, 0.1M Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K