6WWB

Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-01
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	52.377, 71.664, 31.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.940 - 1.310
R-factor	0.1254
Rwork	0.124
R-free	0.14620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ddj
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.340
High resolution limit [Å]	1.310	1.310
Rmerge	0.031	0.126
Rmeas	0.033	0.137
Rpim	0.013	0.051
Number of reflections	29680	1800
<I/σ(I)>	61.1	14.5
Completeness [%]	99.8	100
Redundancy	7.1	7
CC(1/2)	0.994	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	HEPES, PEG 400