7P4S

BROMODOMAIN OF HUMAN TAF1 (2) WITH naphthyridinone compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.976
Spacegroup name	P 21 21 2
Unit cell lengths	54.651, 56.007, 58.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.480 - 2.170
R-factor	0.2049
Rwork	0.202
R-free	0.27360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uv4
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.010	2.430
High resolution limit [Å]	2.170	2.170
Rmerge	0.118	0.616
Number of reflections	9952	2763
<I/σ(I)>	8.9	2.9
Completeness [%]	99.9	99.9
Redundancy	6.3	6.5
CC(1/2)	0.994	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		278	30% w/v EDO_P8K, 0.1M Morpheus buffer 2 and 10% morpheus alcohols