5II1

Crystal Structure of the fifth bromodomain of human polybromo (PB1) in complex with 1-methylisochromeno[3,4-c]pyrazol-5(3H)-one

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	2011-06-07
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	41.110, 57.970, 106.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.275 - 2.020
R-factor	0.1911
Rwork	0.188
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 3MB4 3dai 3hmh 2grc 2oss 2ouo 3d7c 3dwy
RMSD bond length	0.015
RMSD bond angle	1.611
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.275	22.275	2.120
High resolution limit [Å]	2.015	6.370	2.020
Rmerge	0.070	0.035	0.671
Number of reflections	17373
<I/σ(I)>	12.5	9.4	1.2
Completeness [%]	99.8	95.6	100
Redundancy	4.3	4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	277	18% PEG_3350 0.15M Na_malonate_pH7.0 10v/v ethylene_glycol 0.1M bis_tris_propane pH 8.1