8PAW

Crystal structure of MST1 with a MAP4K1 SMOL inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	75.447, 105.627, 110.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.980 - 2.140
R-factor	0.19591
Rwork	0.195
R-free	0.22581
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.980	2.270
High resolution limit [Å]	2.140	2.140
Rmeas	0.106	0.761
Number of reflections	49164	7474
<I/σ(I)>	14.81	2.32
Completeness [%]	99.1	94.6
Redundancy	7.2	6.8
CC(1/2)	0.998	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1.4 M NH4SO4, 0.3 M LiSO4, 0.1 M CAPS pH 9.8