7VS0

crystal structure of BRD2-BD2 in complex with purine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-06
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	52.496, 71.782, 32.124
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.890 - 1.250
R-factor	0.1435
Rwork	0.142
R-free	0.17880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhk
RMSD bond length	0.005
RMSD bond angle	0.793
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.890	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.068	0.331
Number of reflections	33667	1545
<I/σ(I)>	22.88
Completeness [%]	98.2	92.1
Redundancy	3.8	2.5
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	PEG MME 2000, 50mM Tris, 50mM NaCl