2OF4

crystal structure of furanopyrimidine 1 bound to lck

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-07-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.100, 73.600, 91.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.700
Rwork	0.264
R-free	0.29620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qpc
RMSD bond length	0.011
RMSD bond angle	1.475
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.095	0.195
Number of reflections	7392
<I/σ(I)>	10.2	3
Completeness [%]	88.6	58.7
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.2 M Li2SO4, 25-35% PEG4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K