5LUU

Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment

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	2011-05-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.52
Spacegroup name	P 21 21 21
Unit cell lengths	37.750, 44.210, 78.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.460 - 1.610
R-factor	0.1709
Rwork	0.169
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.496
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.463	21.463	1.700
High resolution limit [Å]	1.610	5.090	1.610
Rmerge		0.033	0.570
Rmeas	0.073
Rpim	0.034
Total number of observations	78381
Number of reflections	17508
<I/σ(I)>	13.3	11	1.3
Completeness [%]	99.4	98.6	96.1
Redundancy	4.5	4.2	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M Na2SO4 0.1M BTProp pH 8.5 20% PEG3350 10% EtGly