6LIM

BRD4-BD1 bound with compound 40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9723
Spacegroup name	P 21 21 21
Unit cell lengths	37.808, 45.972, 77.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.320 - 1.759
R-factor	0.195640865434
Rwork	0.191
R-free	0.23512
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhy
RMSD bond length	0.010
RMSD bond angle	1.099
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.540	1.850
High resolution limit [Å]	1.759	1.759
Rmerge	0.184
Number of reflections	25039	1666
<I/σ(I)>	11.7
Completeness [%]	97.5
Redundancy	10.7
CC(1/2)	0.982	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	289	10mg/ml, 2.8-3.8M sodium formate, glycerol 10%