7ENZ

Crystal structure of Phenanthredinone moiety in complex with the second bromodomain of BRD2 (BRD2-BD2).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 2 21 21
Unit cell lengths	32.023, 52.672, 71.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.100 - 1.700
R-factor	0.1905
Rwork	0.189
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhk
RMSD bond length	0.007
RMSD bond angle	0.813
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18_3855: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.100	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.130	0.350
Number of reflections	13875	700
<I/σ(I)>	7.6
Completeness [%]	99.7
Redundancy	5.8
CC(1/2)	0.985	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	50 mM Tris pH 7.5, 50 mM NaCl, 25% PEG MME 2000