6I80

Crystal Structure of the second bromodomain of BRD2 in complex with RT53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	C 2 2 21
Unit cell lengths	64.409, 66.720, 129.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.660 - 1.140
R-factor	0.1312
Rwork	0.131
R-free	0.14300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oni
RMSD bond length	0.016
RMSD bond angle	1.757
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.661	29.661	1.200
High resolution limit [Å]	1.138	3.600	1.140
Rmerge		0.029	0.435
Rmeas	0.047	0.031	0.511
Rpim	0.019	0.012	0.264
Total number of observations	570519
Number of reflections	101581	3447	14271
<I/σ(I)>	16.1	18.2	1.8
Completeness [%]	99.5	99.7	96.9
Redundancy	5.6	6.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	30% PEG1000 0.1M MMT pH 7.0