4U45

MAP4K4 in complex with inhibitor (compound 25)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	79.915, 89.018, 91.396
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.770 - 2.580
R-factor	0.1972
Rwork	0.195
R-free	0.24410
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	XDS (0.1.27)
Data scaling software	Aimless
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.400	91.400	2.870
High resolution limit [Å]	2.570	5.750	2.570
Rmerge	0.058	0.021	0.452
Rpim	0.025	0.009	0.194
Total number of observations	129087	11310	36793
Number of reflections	21377
<I/σ(I)>	24.9	60.5	4.6
Completeness [%]	99.9	99.4	100
Redundancy	6	5.5	6.2
CC(1/2)	0.999	1.000	0.933

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