7RWN

Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-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	27.148, 66.854, 39.706
Unit cell angles	90.00, 105.41, 90.00

Refinement procedure

Resolution	38.280 - 1.390
R-factor	0.1458
Rwork	0.144
R-free	0.17880
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]	66.850	66.850	1.410
High resolution limit [Å]	1.390	7.600	1.390
Rmerge	0.050	0.025	0.419
Rmeas	0.071	0.036	0.592
Rpim	0.050	0.025	0.419
Total number of observations	49603	329	2098
Number of reflections	27090	184	1205
<I/σ(I)>	11	29.7	2.4
Completeness [%]	98.0	98.8	88.9
Redundancy	1.8	1.8	1.7
CC(1/2)	0.997	0.998	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	200 mM manganese acetate and 2% (v/v) PEG 3350