6X7D

BRD4 Bromodomain 1 in complex with multi-action inhibitor SF2523P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-21
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	56.147, 39.832, 62.035
Unit cell angles	90.00, 106.45, 90.00

Refinement procedure

Resolution	35.262 - 2.500
R-factor	0.2018
Rwork	0.195
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	HKL-3000
Data scaling software	HKL-2000
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.099	0.068	0.349
Rmeas	0.117	0.080	0.413
Rpim	0.060	0.042	0.214
Total number of observations	29239
Number of reflections	8982	920	893
<I/σ(I)>	8
Completeness [%]	95.5	92.6	97.4
Redundancy	3.3	3	3.1
CC(1/2)		0.992	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2.5 M Ammonium Sulfate and 0.1 M Tris pH 8.5