3ZSI

X-ray structure of p38alpha bound to VX-745

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	2010-09-08
Detector	RIGAKU-MSC R-AXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	65.550, 73.650, 76.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.280 - 2.400
R-factor	0.23397
Rwork	0.232
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (V 5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.250	2.120
High resolution limit [Å]	2.010	2.010
Rmerge	0.100	1.500
Number of reflections	24910
<I/σ(I)>	8.4	0.8
Completeness [%]	99.0	95.6
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5