6QHO

Dual specificity mitogen-activated protein kinase kinase 7 in complex with pyrazolopyrimidine 1a

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	2015-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91639
Spacegroup name	P 21 21 21
Unit cell lengths	60.500, 67.900, 85.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.387 - 2.700
R-factor	0.2257
Rwork	0.221
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dyl
RMSD bond length	0.004
RMSD bond angle	0.741
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.387	2.800
High resolution limit [Å]	2.700	2.700
Rmeas	0.083	0.961
Number of reflections	10088	1017
<I/σ(I)>	21.8	2.46
Completeness [%]	99.4	99.9
Redundancy	12.1	10.3
CC(1/2)	0.999	0.819

Crystallization Conditions

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