7EO5

Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	52.102, 71.121, 31.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.070 - 2.000
R-factor	0.176
Rwork	0.174
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhe
RMSD bond length	0.007
RMSD bond angle	0.877
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]	50.000	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.078	0.260
Number of reflections	13233	610
<I/σ(I)>	23.02
Completeness [%]	98.5
Redundancy	3.3
CC(1/2)	0.980	0.860

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, 30% PEG MME 2000