5VBR

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib

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	2014-10-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	65.450, 31.050, 69.800
Unit cell angles	90.00, 97.09, 90.00

Refinement procedure

Resolution	69.267 - 1.900
Rwork	0.155
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kcx
RMSD bond length	0.006
RMSD bond angle	1.014
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]	69.267	69.267	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.078	0.023	0.417
Rmeas	0.092	0.028	0.489
Number of reflections	22421	283	1652
<I/σ(I)>	15.45	38.03	3.68
Completeness [%]	99.7	97.9	99.9
Redundancy	3.7	3.191	3.719
CC(1/2)	0.997	0.999	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	8 MG/ML BRDT, 25MM HEPES PH 7.5, 75MM SODIUM CHLORIDE, 0.5MM DTT, 50MM MES PH 6.5, 0.1M AMMONIUM, SULFATE, 15% PEG MME 5,000, 10% DMSO, 1 MM Volasertib