8FVK

First bromodomain of BRD4 liganded with CCS-1477

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2020-02-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9700
Spacegroup name	P 21 21 21
Unit cell lengths	42.000, 54.810, 117.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.200 - 1.530
R-factor	0.1615
Rwork	0.161
R-free	0.18940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.107
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHENIX (1.19_4092)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.200	34.200
High resolution limit [Å]	1.530	1.530
Rmeas	0.060	0.503
Number of reflections	41819	2997
<I/σ(I)>	21.5	3.2
Completeness [%]	99.7	97.4
Redundancy	6.9	4.7
CC(1/2)	0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2M Ammonium sulfate, 0.1M Tris pH8.5, 25% w/v Polyethylene glycol 3350