4U43

MAP4K4 in complex with inhibitor (compound 6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.1001
Spacegroup name	P 21 21 21
Unit cell lengths	75.492, 80.643, 102.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.080 - 2.180
R-factor	0.1987
Rwork	0.196
R-free	0.24250
RMSD bond length	0.009
RMSD bond angle	1.100
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.9.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.260
High resolution limit [Å]	2.180	4.700	2.180
Rmerge	0.064	0.035	0.565
Total number of observations	203453
Number of reflections	33286
<I/σ(I)>	9.3
Completeness [%]	99.9	99.5	100
Redundancy	6.1	5.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	292	0.2 M potassium citrate, pH 8.3, 20% PEG 3350