4Q0O

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	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-12-08
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	C 2 2 21
Unit cell lengths	59.210, 139.350, 41.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 1.830
R-factor	0.198
Rwork	0.197
R-free	0.22350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mb4
RMSD bond length	0.015
RMSD bond angle	1.606
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.605	29.605	1.930
High resolution limit [Å]	1.830	5.790	1.830
Rmerge	0.054	0.039	0.755
Total number of observations		2791	12369
Number of reflections	15658
<I/σ(I)>	16.4	7.8	1
Completeness [%]	99.9	98.4	99.8
Redundancy	5.7	5.1	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.20M K3(cit), 0.1M BTProp pH 6.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K