3SVV

Crystal Structure of T338C c-Src covalently bound to vinylsulfonamide-pyrazolopyrimidine 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0088
Spacegroup name	P 1
Unit cell lengths	42.300, 63.315, 74.230
Unit cell angles	78.93, 87.70, 87.92

Refinement procedure

Resolution	29.080 - 2.204
R-factor	0.178
Rwork	0.176
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yoj
RMSD bond length	0.012
RMSD bond angle	1.229
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.2.4)
Refinement software	PHENIX (dev_538)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.240
High resolution limit [Å]	2.200	5.960	2.200
Rmerge	0.070	0.040	0.270
<I/σ(I)>	11.2
Completeness [%]	97.3	99.5	95.4
Redundancy	2	2	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100mM MES, 50mM NaOAc, 4-8% PEG 4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K