4L8M

Human p38 MAP kinase in complex with a Dibenzoxepinone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	90
Detector technology	PIXEL
Collection date	2011-02-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.978600
Spacegroup name	P 21 21 21
Unit cell lengths	64.616, 72.949, 76.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.370 - 2.100
R-factor	0.2234
Rwork	0.221
R-free	0.27940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qud
RMSD bond length	0.012
RMSD bond angle	1.488
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.370	48.370	2.200
High resolution limit [Å]	2.100	16.000	2.100
Rmerge	0.029	0.020	0.306
Number of reflections	21490	63	2728
<I/σ(I)>	25.81	59.67	5.17
Completeness [%]	98.4	95.5	97.7
Redundancy	4.22		4.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	100 mM MES, 22% PEG4000, 50 mM n-BOG, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K