3OC1

Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	93
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	65.764, 74.157, 77.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.130 - 2.590
R-factor	0.22907
Rwork	0.223
R-free	0.30306
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zyj
RMSD bond length	0.018
RMSD bond angle	1.963
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.130	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.398
Number of reflections	13798
<I/σ(I)>	15.8	2
Completeness [%]	99.7	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	10-20% PEG4000, 0.1M cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K