6VUB

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 5 (1-methyl-4-phenylpyrrolidin-2-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	37.619, 44.022, 78.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.240 - 1.500
R-factor	0.1575
Rwork	0.156
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.006
RMSD bond angle	0.816
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.240	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.177	1.056
Rmeas	0.202
Rpim	0.097	0.583
Number of reflections	21587	1063
<I/σ(I)>	8.6	2.7
Completeness [%]	100.0
Redundancy	7.9
CC(1/2)	0.988	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	0.2 M sodium nitrate, 35% PEG3350, 6% v/v ethylene glycol