2RG5

Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-10
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	67.721, 71.866, 79.529
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.300 - 2.400
R-factor	0.2404
Rwork	0.237
R-free	0.30530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.927
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.300	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.089	0.370
Number of reflections	14618
<I/σ(I)>	18.8	2.6
Completeness [%]	92.2	82.3
Redundancy	6.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1