8RPN

hJAK3 in complex with LAW931 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2008-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	57.093, 69.100, 93.292
Unit cell angles	86.31, 83.62, 81.58

Refinement procedure

Resolution	46.730 - 2.720
R-factor	0.2483
Rwork	0.247
R-free	0.28665
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.730	3.080
High resolution limit [Å]	2.720	2.720
Rmerge	0.109	0.437
Number of reflections	35804	5489
<I/σ(I)>	8.55	2.49
Completeness [%]	95.2	95.2
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	15-30 % (w/v) PEG3350 0.20 M MgCl2 0.10 M Bis-Tris pH 5.5- 6.25