5W5Q

MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide)

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	2014-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	80.611, 89.676, 90.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.950 - 2.330
R-factor	0.2108
Rwork	0.209
R-free	0.23550
RMSD bond length	0.009
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.650	90.650	2.600
High resolution limit [Å]	2.330	5.200	2.330
Rmerge	0.060	0.019	0.447
Rmeas	0.065	0.020	0.486
Rpim	0.025	0.008	0.189
Total number of observations	188764	17312	52221
Number of reflections	28901
<I/σ(I)>	25.5	70.7	4.5
Completeness [%]	99.9	99.8	99.8
Redundancy	6.5	6.2	6.5
CC(1/2)	0.999	1.000	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 35% PEG 3350