5XHK

Crystal structure of the BRD2-BD2 in complex with phenanthridinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 2 21 21
Unit cell lengths	32.040, 52.510, 71.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.280
R-factor	0.1587
Rwork	0.157
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ig6
RMSD bond length	0.006
RMSD bond angle	1.179
Data reduction software	iMOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.296	1.350
High resolution limit [Å]	1.280	1.280
Rmerge	0.054	0.291
Rmeas	0.063	0.351
Rpim	0.032	0.192
Number of reflections	25998
<I/σ(I)>	11.7	2.5
Completeness [%]	83.2	88
Redundancy	3.3	3
CC(1/2)	0.998	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG MME 2000, 10% Glycerol, Tris-Cl