2OF2

crystal structure of furanopyrimidine 8 bound to lck

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-10-17
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	42.200, 74.300, 92.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.000
Rwork	0.260
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qpc
RMSD bond length	0.008
RMSD bond angle	1.341
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.079	0.288
Number of reflections	20152
<I/σ(I)>	10	3.6
Completeness [%]	98.4	91.6
Redundancy	3.5

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