4U42

MAP4K4 T181E Mutant Bound to inhibitor compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	79.448, 83.672, 95.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.724 - 2.504
R-factor	0.231
Rwork	0.227
R-free	0.30290
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.176
Data scaling software	SCALEPACK
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.074	0.032
Total number of observations	132882
Number of reflections	22483
<I/σ(I)>	8.4
Completeness [%]	99.8	99.5	99.8
Redundancy	5.9	5.6	5.9

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