5TBE

Human p38alpha MAP Kinase in Complex with Dibenzosuberone Compound 2

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]	90
Detector technology	PIXEL
Collection date	2016-08-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9893
Spacegroup name	P 21 21 21
Unit cell lengths	66.670, 69.390, 70.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.530 - 2.440
R-factor	0.18934
Rwork	0.186
R-free	0.25381
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dli
RMSD bond length	0.014
RMSD bond angle	1.724
Data reduction software	iMOSFLM (7.1.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.533	49.533	2.570
High resolution limit [Å]	2.440	7.700	2.440
Rmerge		0.042	0.424
Number of reflections	13840
<I/σ(I)>	10.1	11.6	1.7
Completeness [%]	99.9	99.3	99.8
Redundancy	5.1	4.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, 21-29 % PEG4000, 25 mM BOG