7VRO

crystal structure of BRD2-BD1 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	2020-12-29
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	C 1 2 1
Unit cell lengths	114.129, 55.489, 67.659
Unit cell angles	90.00, 93.88, 90.00

Refinement procedure

Resolution	31.330 - 2.350
R-factor	0.1768
Rwork	0.174
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jke
RMSD bond length	0.008
RMSD bond angle	0.809
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]	31.330	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.107	0.291
Number of reflections	17885	833
<I/σ(I)>	19.63
Completeness [%]	99.4	93.6
Redundancy	4.6	2.6
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	PEG MME 5000, 0.1M MES