7RWQ

Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-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 2 21 21
Unit cell lengths	27.180, 66.346, 71.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.540 - 1.900
R-factor	0.1996
Rwork	0.199
R-free	0.21900
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]	71.220	71.220	1.940
High resolution limit [Å]	1.900	9.090	1.900
Rmerge	0.074	0.019	0.356
Rmeas	0.105	0.026	0.504
Rpim	0.074	0.019	0.356
Total number of observations	19653	182	1299
Number of reflections	10748	129	695
<I/σ(I)>	9.3	23.7	2
Completeness [%]	99.6	99.4	100
Redundancy	1.8	1.4	1.9
CC(1/2)	0.992	0.999	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	20% (v/v) PEG 3350