6VUF

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7h (4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propylbenzenesulfonamide)

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	2017-05-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	36.030, 79.205, 46.819
Unit cell angles	90.00, 92.82, 90.00

Refinement procedure

Resolution	40.270 - 1.590
R-factor	0.2183
Rwork	0.216
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.008
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.760	1.680
High resolution limit [Å]	1.590	1.590
Rmerge	0.079	0.642
Rpim	0.044	0.357
Number of reflections	35273	5067
<I/σ(I)>	10.3	1.9
Completeness [%]	99.8
Redundancy	4.2
CC(1/2)	0.997	0.765

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