7M2E

Crystal structure of BPTF bromodomain in complex with CB02-092

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	27.006, 66.546, 39.623
Unit cell angles	90.00, 105.61, 90.00

Refinement procedure

Resolution	33.270 - 1.750
R-factor	0.1697
Rwork	0.167
R-free	0.21470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3uv2
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.18)
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.148	0.064	0.332
Rmeas	0.172	0.073	0.401
Rpim	0.086	0.035	0.220
Number of reflections	12469	693	538
<I/σ(I)>	6.8
Completeness [%]	91.5	98	78.3
Redundancy	3.8	4.5	2.9
CC(1/2)	0.959	0.995	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0. 2M NaCl and 23% PEG 3350