7LB3

Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-580

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5417
Spacegroup name	P 21 21 21
Unit cell lengths	46.755, 57.239, 59.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.110 - 1.900
R-factor	0.1895
Rwork	0.189
R-free	0.20810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jsp
RMSD bond length	0.009
RMSD bond angle	1.221
Data reduction software	XDS
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.19_4085)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.110	41.110	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.076	0.035	1.510
Rmeas	0.082	0.039	1.652
Rpim	0.031	0.017	0.658
Total number of observations	89481	756	5013
Number of reflections	13028	149	821
<I/σ(I)>	16.9	40.9	1.3
Completeness [%]	99.9	97	99.9
Redundancy	6.9	5.1	6.1
CC(1/2)	0.999	0.998	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.15 M MgCl2, 0.1 M Bis-Tris pH 5.5, 15% PEG 3350