7VRQ

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	2020-12-15
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.50456
Spacegroup name	P 21 21 2
Unit cell lengths	52.590, 71.811, 32.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.690 - 1.150
R-factor	0.1496
Rwork	0.149
R-free	0.16520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhk
RMSD bond length	0.004
RMSD bond angle	0.819
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]	24.690	1.170
High resolution limit [Å]	1.150	1.150
Rmerge	0.098	0.332
Number of reflections	43682	2029
<I/σ(I)>	38.47
Completeness [%]	99.7	94.3
Redundancy	8.2	4.8
CC(1/2)	1.000	0.980

Crystallization Conditions

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