6SZJ

RIP2 Kinase Catalytic Domain complex with 5amino1tertbutyl3(3methoxyphenyl)1H pyrazole4carboxamide.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	132.182, 132.182, 107.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.530
R-factor	0.191
Rwork	0.189
R-free	0.24060
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.467
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.570
High resolution limit [Å]	2.530	2.530
Rmerge	0.058	0.341
Number of reflections	36439	1819
<I/σ(I)>	18.45	2.27
Completeness [%]	100.0	100
Redundancy	3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	100mM buffer (Mes or Hepes pH6.8-7.5), 12-28% PEG 400, 50-250mM CaCl2, 0-200mM NaCl