5JI8

Crystal structure of the BRD9 bromodomain and hit 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.978
Spacegroup name	P 1
Unit cell lengths	24.498, 34.090, 39.519
Unit cell angles	70.09, 75.28, 73.24

Refinement procedure

Resolution	28.107 - 1.420
R-factor	0.1507
Rwork	0.150
R-free	0.17040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hme
RMSD bond length	0.009
RMSD bond angle	0.907
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.440
High resolution limit [Å]	1.420	3.850	1.420
Rmerge	0.050	0.040	0.202
Number of reflections	20295
<I/σ(I)>	10.3
Completeness [%]	94.9	96.8	93
Redundancy	2.3	2.4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	293	0.1M Bis-Tris PH6.4, 27% PEG 3350