4U44

MAP4K4 in complex with inhibitor (compound 16)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	80.239, 87.975, 92.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.900 - 2.430
R-factor	0.1998
Rwork	0.198
R-free	0.24180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.968
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.970	87.970	2.710
High resolution limit [Å]	2.420	5.420	2.420
Rmerge	0.041	0.016	0.436
Rpim	0.017	0.007	0.179
Total number of observations	166737	15016	48000
Number of reflections	25406
<I/σ(I)>	29.5	82.9	4.1
Completeness [%]	99.8	99.4	99.9
Redundancy	6.6	6.2	6.8
CC(1/2)	1.000	1.000	0.952

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