5VBO

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	38.810, 50.900, 57.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.862 - 1.300
Rwork	0.149
R-free	0.16350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o74
RMSD bond length	0.009
RMSD bond angle	1.349
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.862	30.862	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.033	0.031	0.231
Rmeas	0.036	0.034	0.263
Number of reflections	28353	372	1874
<I/σ(I)>	33.16	59.22	6.42
Completeness [%]	98.2	98.7	88.7
Redundancy	6.913	5.605	4.12
CC(1/2)	0.999	0.998	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 MG/ML BRD4, 55MM HEPES PH 7.5, 15% Jeffamine ED-2001 pH 7.0, 10% DMSO, 1 MM LRRK2-IN-1