6VUJ

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 15c (N,N-diethyl-3',4'-dimethoxy-6-(1-methyl-5-oxopyrrolidin-3-yl)-[1,1'-biphenyl]-3-sulfonamide)

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	2018-04-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	42.830, 52.047, 57.354
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.540 - 1.480
R-factor	0.1785
Rwork	0.177
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.006
RMSD bond angle	0.852
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]	42.830	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.069	0.695
Rpim	0.028	0.297
Number of reflections	21934	930
<I/σ(I)>	19.5	3.5
Completeness [%]	99.5	89.2
Redundancy	13	11.8
CC(1/2)	0.999	0.870

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