8ZMQ

Crystal Structure of the second bromodomain of human BRD4 BD2 in complex with the inhibitor Y13190

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-03-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	115.913, 125.108, 300.352
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	300.350 - 2.200
R-factor	0.2572
Rwork	0.256
R-free	0.27444
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ivx
RMSD bond length	0.009
RMSD bond angle	1.847
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	300.350	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.155	2.487
Rmeas	0.168	2.700
Rpim	0.064	1.040
Total number of observations	1479344	71440
Number of reflections	217025	10729
<I/σ(I)>	6	0.7
Completeness [%]	100.0
Redundancy	6.8	6.7
CC(1/2)	0.997	0.286

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.01 M Iron(III) chloride hexahydrate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 10% v/v Jeffamine M-600