3CGO

IRAK-4 Inhibitors (Part II)- A structure based assessment of imidazo[1,2 a]pyridine binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-08-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	52.220, 71.770, 107.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.000
Rwork	0.243
R-free	0.31800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jnk
RMSD bond length	0.008
RMSD bond angle	1.230
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.098	0.498
Number of reflections	13086
<I/σ(I)>	11.6	1.3
Completeness [%]	88.4	59.1
Redundancy	8.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		pH7.0