6IB0

The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a

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	2014-02-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	59.400, 66.000, 86.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.152 - 2.600
R-factor	0.2301
Rwork	0.227
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.003
RMSD bond angle	0.722
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.160	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.308	1.232
Rmeas	0.321	1.282
Number of reflections	10923	1151
<I/σ(I)>	5.39	1.21
Completeness [%]	99.9	99.9
Redundancy	12.65	13.5
CC(1/2)	0.988	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M Sodium Citrate, 20 % PEG3350