3ZSH

X-ray structure of p38alpha bound to SCIO-469

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	2010-09-13
Detector	RIGAKU-MSC R-AXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	68.720, 70.080, 74.290
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.150 - 2.050
R-factor	0.20793
Rwork	0.205
R-free	0.25513
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.309
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]	40.940	2.040
High resolution limit [Å]	1.930	1.930
Rmerge	0.100	0.940
Number of reflections	27241
<I/σ(I)>	10.4	1.6
Completeness [%]	99.2	96.6
Redundancy	4.6	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.5