6PS9

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 17 (5-{2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]ethyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-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	2017-11-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.94645
Spacegroup name	P 21 21 21
Unit cell lengths	37.944, 44.141, 78.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.500 - 1.210
R-factor	0.144
Rwork	0.143
R-free	0.16350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.008
RMSD bond angle	0.962
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]	44.140	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.049	0.653
Rmeas	0.057	0.763
Rpim	0.029	0.391
Number of reflections	40846	1895
<I/σ(I)>	17.6	2.8
Completeness [%]	99.7	94
Redundancy	7.3	6.8
CC(1/2)	0.999	0.834

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