9YCQ

First Bromodomain of BRDT liganded with inhibitor GXH-IV-076 (compound 33)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2020-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03319
Spacegroup name	P 21 21 21
Unit cell lengths	36.670, 74.400, 82.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 1.400
R-factor	0.183
Rwork	0.182
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.120	41.120	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.093	0.081	1.175
Rmeas	0.097	0.085	1.227
Number of reflections	45152	585	3289
<I/σ(I)>	20.19
Completeness [%]	100.0		100
Redundancy	12.5
CC(1/2)	0.997	0.995	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350