6VUC

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 7b (1-methyl-4-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-one)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	43.744, 48.942, 61.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.220 - 1.550
R-factor	0.1699
Rwork	0.168
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.008
RMSD bond angle	0.930
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]	43.740	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.158	0.864
Rpim	0.063	0.361
Number of reflections	19456	959
<I/σ(I)>	10.4	2.9
Completeness [%]	98.9
Redundancy	13.4
CC(1/2)	0.985	0.889

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