3B2W

Crystal structure of pyrimidine amide 11 bound to Lck

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	45.180, 75.190, 47.110
Unit cell angles	90.00, 112.35, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.23
Rwork	0.230
R-free	0.30800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qpc
RMSD bond length	0.011
RMSD bond angle	1.500
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	0.078	0.288
Number of reflections	12320
<I/σ(I)>	10	3.6
Completeness [%]	94.3	81.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	1.0 M LiCl, 20% PEG 6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K