2OG8

crystal structure of aminoquinazoline 36 bound to Lck

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	62.690, 80.070, 132.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
Rwork	0.247
R-free	0.30000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qpc
RMSD bond length	0.010
RMSD bond angle	1.470
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.077	0.318
Number of reflections	28695
<I/σ(I)>	12.2	3.5
Completeness [%]	94.7	80.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	1.0 M LiCl, 10-22.5% PEG4000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K