6X7B

BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-20
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	56.241, 39.452, 62.120
Unit cell angles	90.00, 108.01, 90.00

Refinement procedure

Resolution	47.652 - 1.951
R-factor	0.2022
Rwork	0.200
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.060	0.044	0.191
Rmeas	0.072	0.053	0.235
Rpim	0.039	0.029	0.134
Total number of observations	60665
Number of reflections	19048	1998	1775
<I/σ(I)>	10.9
Completeness [%]	99.1	99.6	93.3
Redundancy	3.2	3.1	2.7
CC(1/2)		0.996	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% PEG 3350, 0.2 M NH4Cl, 0.1 M Tris pH 8.5