7VRM

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	2020-08-28
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54056
Spacegroup name	P 21 21 2
Unit cell lengths	52.515, 71.823, 32.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.610 - 1.100
R-factor	0.1678
Rwork	0.167
R-free	0.18030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xhk
RMSD bond length	0.004
RMSD bond angle	0.798
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]	25.610	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.068	0.339
Number of reflections	48535	2015
<I/σ(I)>	23.11
Completeness [%]	96.0	81
Redundancy	3.6	2.3
CC(1/2)	1.000	0.950

Crystallization Conditions

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