7VS1

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	2020-11-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	52.539, 71.661, 32.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.370 - 1.250
R-factor	0.1596
Rwork	0.158
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhk
RMSD bond length	0.005
RMSD bond angle	0.841
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	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.103	0.511
Number of reflections	39642	1629
<I/σ(I)>	16.78	16.78
Completeness [%]	97.7	81.9
Redundancy	4.6	2.3
CC(1/2)	1.000	0.890

Crystallization Conditions

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