6V16

Crystal structure of the bromodomain of human BRD7 bound to TP472

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	47.084, 33.497, 76.561
Unit cell angles	90.00, 98.45, 90.00

Refinement procedure

Resolution	46.573 - 1.900
R-factor	0.1895
Rwork	0.188
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ppa
Data reduction software	DIALS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.573	46.570	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.078	0.098	0.169
Rmeas	0.092	0.118	0.199
Rpim	0.048	0.064	0.104
Total number of observations		583	4106
Number of reflections	18696	196	1183
<I/σ(I)>	8.8	13.4	3.7
Completeness [%]	98.2	99.1	95.7
Redundancy	3.6	3	3.5
CC(1/2)	0.991	0.942	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M (NH4)2SO4, 0.05 M Bis-tris (pH 6.5), and 30 % Pentaerythritol ethoxylate