5MTX

Dibenzooxepinone inhibitor 12b in complex with p38 MAPK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2016-01-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97863
Spacegroup name	P 21 21 21
Unit cell lengths	67.650, 70.210, 74.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.720 - 1.800
R-factor	0.1909
Rwork	0.188
R-free	0.23332
RMSD bond length	0.020
RMSD bond angle	1.958
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmeas	0.062	1.570
Number of reflections	31220
<I/σ(I)>	24.88	1.76
Completeness [%]	100.0	99.9
Redundancy	12.9	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	100 mM MES pH 5.6-6.3 20-30 % PEG4000 25 mM BOG