5U6V

X-ray crystal structure of 1,2,3-triazolobenzodiazepine in complex with BRD2(D2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 2
Unit cell lengths	52.617, 71.743, 31.935
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.429 - 1.775
R-factor	0.1589
Rwork	0.155
R-free	0.19260
RMSD bond length	0.006
RMSD bond angle	0.772
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.430
High resolution limit [Å]	1.770
Number of reflections	12213
<I/σ(I)>	12.23
Completeness [%]	99.7
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20w/v PEG 4000, 0.1M sodium HEPES pH7.5, 10 v/v2-propanol