4ZK5

MAP4K4 in complex with inhibitor GNE-495

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	79.352, 89.335, 91.011
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.700 - 2.890
R-factor	0.2155
Rwork	0.213
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.011	91.011	3.050
High resolution limit [Å]	2.890	9.140	2.890
Rmerge		0.030	0.528
Rmeas	0.088
Rpim	0.034	0.014	0.240
Total number of observations	97652	3030	14232
Number of reflections	15054
<I/σ(I)>	17.1	44.7	3.3
Completeness [%]	99.9	99.6	99.9
Redundancy	6.5	5.5	6.6

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