5MKX

1.68A STRUCTURE PCAF BROMODOMAIN WITH 4-chloro-2-methyl-5-(methylamino)pyridazin-3(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-15
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54178
Spacegroup name	H 3
Unit cell lengths	99.264, 99.264, 100.378
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.650 - 1.680
R-factor	0.18319
Rwork	0.182
R-free	0.20645
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.042
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.630	1.770
High resolution limit [Å]	1.630	1.680
Rmerge	0.026	0.203
Number of reflections	39507
<I/σ(I)>	21.2	3.6
Completeness [%]	94.2	83.6
Redundancy	2.8	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	Morpheus condition 37