5J5S

Src kinase in complex with a sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 1
Unit cell lengths	42.210, 63.551, 73.664
Unit cell angles	100.60, 90.61, 90.96

Refinement procedure

Resolution	36.239 - 2.153
R-factor	0.1695
Rwork	0.167
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oiq
RMSD bond length	0.008
RMSD bond angle	1.125
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.240	2.230
High resolution limit [Å]	2.153	2.153
Rmerge	0.068	0.243
Number of reflections	38412
<I/σ(I)>	14.19	6.43
Completeness [%]	94.2	87.83
Redundancy	3.9	3.9
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	7% PEG 5000MME, 100mM Bis-Tris pH 6, 1.5% Tacsimate pH 6