4PCI

Crystal Structure of the first bromodomain of BRD4 in complex with B16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 21 21 21
Unit cell lengths	37.411, 44.392, 78.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.123 - 1.250
R-factor	0.1467
Rwork	0.146
R-free	0.16870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ioo
RMSD bond length	0.008
RMSD bond angle	1.175
Data reduction software	XDS (VERSION January 10, 2014 BUILT=20140115)
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1678))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.392	44.392	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.064	0.617
Rmeas	0.088
Rpim	0.026	0.020	0.231
Total number of observations	424194	13998	39548
Number of reflections	36350
<I/σ(I)>	16.3	34.9	4.9
Completeness [%]	98.7	99.7	91.7
Redundancy	11.7	10.7	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.20M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol