6T8X

Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-09-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	131.531, 287.339, 148.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	120.000 - 2.810
R-factor	0.2287
Rwork	0.228
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ny3
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	143.670	2.880
High resolution limit [Å]	2.810	2.810
Rmerge	0.083	1.495
Rmeas	0.100
Number of reflections	68678	28351
<I/σ(I)>	10.6	1
Completeness [%]	100.0	99.7
Redundancy	6.1	6.2
CC(1/2)	0.998	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	1.3M NaMalonate, 0.1M Hepes pH6.0, 0.5% jeffamine ED2003