2JFL

CRYSTAL STRUCTURE OF HUMAN STE20-LIKE KINASE (DIPHOSPHORYLATED FORM) BOUND TO 5- AMINO-3-((4-(AMINOSULFONYL)PHENYL)AMINO)-N-(2,6- DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-19
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	101.368, 101.368, 177.238
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.205
Rwork	0.203
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j51
RMSD bond length	0.012
RMSD bond angle	1.548
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.710
Number of reflections	27969
<I/σ(I)>	13	2
Completeness [%]	99.5	97.3
Redundancy	5.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		18% PEG3350,10% ETHYLENE GLYCOL, 0.15 KSCN, 0.1M BISTRIS PROPANE PH6.5, pH 6.50