3NEW

p38-alpha complexed with Compound 10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Spacegroup name	P 21 21 21
Unit cell lengths	64.907, 74.477, 77.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.880 - 2.510
R-factor	0.219
Rwork	0.214
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	49.880
High resolution limit [Å]	2.510
Number of reflections	12654
Completeness [%]	99.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	291	30 mg/mL protein in 25 mM Tris pH 8, 100 mM NaCl, 10% glycerol, and 10 mM DTT co-crystallized with 1 mM Compound 10 in 20% PEG 2000MME and 0.1 M Bis-Tris pH 6.5 at 18 C., VAPOR DIFFUSION, HANGING DROP, temperature 291K