7LRK

Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-093

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	2018-11-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	58.310, 27.070, 76.720
Unit cell angles	90.00, 93.67, 90.00

Refinement procedure

Resolution	38.280 - 1.440
R-factor	0.1661
Rwork	0.166
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k6r
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]	38.300	1.480
High resolution limit [Å]	1.440	1.440
Rmerge	0.060	0.371
Rmeas	0.071	0.453
Number of reflections	43465	2851
<I/σ(I)>	16.7	3.6
Completeness [%]	98.3	88.1
Redundancy	3.5	2.6
CC(1/2)	0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2M Lithium sulfate monohydrate, 0.1M Bis-Tris pH 6.5 and 25% polyethylene glycol 3,350