6KEE

Crystal structure of BRD4 Bromodomain1 with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	32.737, 47.703, 79.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.273 - 2.122
R-factor	0.206512454635
Rwork	0.203
R-free	0.27354
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6afr
RMSD bond length	0.009
RMSD bond angle	1.057
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.910	2.240
High resolution limit [Å]	2.120	2.120
Rmerge	0.068	0.429
Rmeas	0.075	0.487
Rpim	0.031	0.233
Number of reflections	6973	749
<I/σ(I)>	14.2
Completeness [%]	93.0
Redundancy	5.8
CC(1/2)	0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	4M Sodium Formate, 15% glycerol