4Z02

Crystal structure of BRD1 in complex with Isoquinoline-3-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	45.892, 44.980, 131.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.760 - 1.870
R-factor	0.2293
Rwork	0.229
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lyi
RMSD bond length	0.011
RMSD bond angle	1.030
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.072	0.058	0.885
Rmeas	0.080	0.066	0.989
Rpim	0.033	0.030	0.436
Total number of observations	154100
Number of reflections	23181
<I/σ(I)>	10.7
Completeness [%]	99.6	94.7	99.9
Redundancy	6.6	5	5
CC(1/2)		0.984	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	28% PEG 2K MME, 0.1 M Bis-Tris pH6.5