4Q0N

Crystal Structure of the fifth bromodomain of Human Poly-bromodomain containing protein 1 (PB1) in complex with a hydroxyphenyl-propenone ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-09
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	42.021, 136.722, 114.413
Unit cell angles	90.00, 91.40, 90.00

Refinement procedure

Resolution	26.690 - 1.780
R-factor	0.1762
Rwork	0.176
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mb4
RMSD bond length	0.015
RMSD bond angle	1.579
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.687	29.687	1.880
High resolution limit [Å]	1.780	5.630	1.780
Rmerge	0.052	0.026	0.484
Total number of observations		11002	42788
Number of reflections	119499
<I/σ(I)>	11.8	14.4	1.5
Completeness [%]	97.0	98.9	96.6
Redundancy	2.6	2.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.20M Na(malonate), 0.1M BTProp pH 6.5, 20.0% PEG 3350 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K