6PRT

Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 10 (methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate)

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	37.700, 44.130, 78.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.480 - 1.300
R-factor	0.1388
Rwork	0.137
R-free	0.16570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.009
RMSD bond angle	1.034
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.480	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.062	0.394
Rmeas	0.071	0.450
Rpim	0.034	0.217
Number of reflections	32023	1540
<I/σ(I)>	21	4.8
Completeness [%]	97.6	96.6
Redundancy	8	8.1
CC(1/2)	0.999	0.934

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