5HQ5

Crystal structure of fragment bound with Brd4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	38.300, 44.140, 77.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.203 - 1.600
R-factor	0.171
Rwork	0.171
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.182
Data reduction software	XSCALE
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.000		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.052	0.045	0.083
Rmeas	0.062	0.053	0.098
Total number of observations	112174
Number of reflections	17920	375	2442
<I/σ(I)>	17.7	25.27	11.15
Completeness [%]	98.4	98.7	99.4
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	3.6M Naformate, 10% glycerol