4GPJ

Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole 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	2010-12-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	37.290, 44.380, 79.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.672 - 1.600
R-factor	0.1672
Rwork	0.165
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.627
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.672	22.672	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.085	0.073	0.298
Total number of observations		2729	9776
Number of reflections	17668
<I/σ(I)>	11.3	6.5	2.5
Completeness [%]	98.4	98.7	94.3
Redundancy	4.6	4.2	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.20M Na2SO4, 0.1M BTProp, 20.0% PEG 3350, 10.0% EtGly, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K