4IR5

Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A)

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	2011-11-04
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	82.090, 96.520, 57.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.480 - 1.700
R-factor	0.17223
Rwork	0.170
R-free	0.21376
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g0l
RMSD bond length	0.016
RMSD bond angle	1.577
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.480	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.075	0.622
Number of reflections	25280
<I/σ(I)>	11.7	2.2
Completeness [%]	99.2	98.1
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	28% Low Molecular-Weight PEG Smears, 0.1M MES pH 6.5 (Ligand soaking performed in low-molecular-weight PEG smears stabilizing solution), VAPOR DIFFUSION, SITTING DROP, temperature 277.15K