6X7C

BRD4 Bromodomain 1 in complex with multi-action inhibitor SRX3212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-18
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 1
Unit cell lengths	30.547, 34.650, 36.033
Unit cell angles	62.87, 83.59, 85.49

Refinement procedure

Resolution	23.005 - 2.700
R-factor	0.206
Rwork	0.200
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.004
RMSD bond angle	0.686
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.062	0.053	0.082
Rmeas	0.079	0.068	0.103
Rpim	0.049	0.042	0.062
Total number of observations	7734
Number of reflections	3407	333	352
<I/σ(I)>	15.5
Completeness [%]	94.9	93.3	94.4
Redundancy	2.3	2.3	2.3
CC(1/2)		0.995	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	40% PEG 3350, 0.2 M Pottassium thiocyanate pH 7.5, and 4% 1,1,1,3,3,3-Hexafluoro-2-propanol