4Z93

BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-12
Detector	RAYONIX MX-300
Wavelength(s)	1.07820
Spacegroup name	P 21 21 2
Unit cell lengths	51.862, 72.696, 32.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.770 - 1.270
R-factor	0.1569
Rwork	0.155
R-free	0.18450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ouo
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.290
High resolution limit [Å]	1.270	3.450	1.270
Rmerge	0.045	0.036	0.326
Total number of observations	202248
Number of reflections	32674
<I/σ(I)>	13.9
Completeness [%]	98.9	96.1	96.7
Redundancy	6.2	5.5	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Peg 400, Imidizole, ATP