5HQ6

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	31.770, 46.880, 79.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.329 - 1.950
R-factor	0.173
Rwork	0.172
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.023
Data reduction software	XSCALE
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.400		1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.112	0.042	0.520
Rmeas	0.133	0.050	0.615
Total number of observations	62213
Number of reflections	17942	201	1351
<I/σ(I)>	8.41	22.11	2.67
Completeness [%]	99.5	98.5	99
Redundancy	3.5

Crystallization Conditions

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