5HQ7

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	2015-04-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.160, 47.330, 79.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.632 - 1.900
R-factor	0.1762
Rwork	0.175
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.042
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]	40.700		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.105	0.032	0.500
Rmeas	0.123	0.038	0.584
Total number of observations	70207
Number of reflections	18375	205	1329
<I/σ(I)>	12.56	32.63	3.59
Completeness [%]	99.9	99	100
Redundancy	3.8

Crystallization Conditions

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