7ZEF

BRD4 in complex with FragLite22

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	2019-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.911628
Spacegroup name	P 21 21 21
Unit cell lengths	37.776, 43.131, 78.976
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.490 - 1.120
Rwork	0.208
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lrq
RMSD bond length	0.011
RMSD bond angle	1.920
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]	39.490	39.490	1.140
High resolution limit [Å]	1.120	6.130	1.120
Rmerge	0.074	0.026	2.475
Rmeas	0.080	0.028	2.725
Rpim	0.031	0.011	1.125
Number of reflections	49836	381	2350
<I/σ(I)>	12.6
Completeness [%]	98.9
Redundancy	12.7	10.7	11.1
CC(1/2)	1.000	0.999	0.459

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