3ZSG

X-ray structure of p38alpha bound to TAK-715

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-09-15
Detector	RIGAKU-MSC R-AXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	68.540, 70.170, 74.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.080 - 1.890
R-factor	0.19144
Rwork	0.189
R-free	0.23298
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.211
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.000	2.000
High resolution limit [Å]	1.890	1.890
Rmerge	0.060	0.450
Number of reflections	29397
<I/σ(I)>	19.7	4.7
Completeness [%]	100.0	100
Redundancy	6.2	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5