7ZAQ

BRD4 in complex with FragLite19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.953970
Spacegroup name	P 21 21 21
Unit cell lengths	37.732, 43.555, 79.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 1.110
Rwork	0.193
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lrq
RMSD bond length	0.011
RMSD bond angle	1.762
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0314)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.810	39.810	1.130
High resolution limit [Å]	1.110	6.080	1.110
Rmerge	0.072	0.056	1.398
Rmeas	0.084	0.065	1.843
Rpim	0.044	0.034	1.187
Number of reflections	52376	395	2363
<I/σ(I)>	8.4
Completeness [%]	99.3
Redundancy	6.1	5.7	2.9
CC(1/2)	0.997	0.994	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Buffer system 3 (1 M Tris, 1 M BICINE, pH 8.5), 34-44% Precipitant Solution 3 (20% PEG 4000, 40%) and 60-80 mM Halogens Mix (NaF, NaBr and NaI) solution