7UUU

First bromodomain of BRDT liganded with compound 2c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2017-06-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 42 21 2
Unit cell lengths	50.810, 50.810, 99.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.930 - 1.520
R-factor	0.1546
Rwork	0.153
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vbq
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.930	1.560
High resolution limit [Å]	1.520	1.520
Rmeas	0.057	0.307
Number of reflections	20743	1507
<I/σ(I)>	32.3	9.5
Completeness [%]	100.0	100
Redundancy	14.1	14.2
CC(1/2)	0.999	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.2 M Lithium sulfate monohydrate, 0.1 M BIS-TRIS pH 6.5, 25% PEG 3350