7RWO

Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	27.098, 66.638, 39.288
Unit cell angles	90.00, 106.79, 90.00

Refinement procedure

Resolution	37.610 - 1.580
R-factor	0.166
Rwork	0.164
R-free	0.20690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jt4
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.640	66.640	1.610
High resolution limit [Å]	1.580	8.650	1.580
Rmerge	0.077	0.014	0.421
Rmeas	0.109	0.020	0.595
Rpim	0.077	0.014	0.421
Total number of observations	33460	210	1691
Number of reflections	17759	120	867
<I/σ(I)>	9.4	28.1	2
Completeness [%]	96.9	97.7	98.2
Redundancy	1.9	1.8	2
CC(1/2)	0.921	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	25% (w/v) polyethylene glycol 1500 and 10% (w/v) proprionate-cacodylate-bis tris propane