3FUP

Crystal structures of JAK1 and JAK2 inhibitor complexes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-04-13
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	110.491, 110.491, 70.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	110.430 - 2.400
R-factor	0.18159
Rwork	0.178
R-free	0.24966
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b7a
RMSD bond length	0.019
RMSD bond angle	1.823
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	110.430	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.093	0.531
Number of reflections	29833
<I/σ(I)>	13.35

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		280	18% PEG 8000, 100 mM Cacodylate, pH 6.5/6.7, 100 mM magnesium acetate, 100 mM KCl , VAPOR DIFFUSION, HANGING DROP, temperature 280K