6IB2

The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 4a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99992
Spacegroup name	P 21 21 21
Unit cell lengths	60.700, 68.400, 84.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.401 - 2.100
R-factor	0.2238
Rwork	0.222
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.002
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.401	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.093	0.793
Rmeas	0.097	0.825
Number of reflections	21038
<I/σ(I)>	17.33	3.42
Completeness [%]	100.0
Redundancy	12.71
CC(1/2)	0.999	0.245

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Sodiumcitrate 20 % PEG3500