7B1T

Crystal structure of BRD4(1) in complex with the inhibitor MPM6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-01-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54187
Spacegroup name	P 21 21 21
Unit cell lengths	37.310, 44.430, 76.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.050 - 1.920
R-factor	0.1638
Rwork	0.162
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
RMSD bond length	0.007
RMSD bond angle	0.983
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.560	33.560	1.960
High resolution limit [Å]	1.920	9.000	1.920
Rmerge	0.133	0.079	0.360
Rmeas	0.140	0.082	0.384
Rpim	0.041	0.023	0.133
Total number of observations	114218	1314	5571
Number of reflections	10317	127	688
<I/σ(I)>	12.4	18.9	4.8
Completeness [%]	100.0	98.3	100
Redundancy	11.1	10.3	8.1
CC(1/2)	0.996	0.997	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	HEPES, Sodium citrate tribasic dihydrate