5T0P

c-Src kinase domain in complex with Rao-IV-151

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	P 1
Unit cell lengths	41.675, 63.922, 74.994
Unit cell angles	102.08, 90.36, 90.14

Refinement procedure

Resolution	73.330 - 2.500
R-factor	0.2673
Rwork	0.264
R-free	0.32320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uqg
RMSD bond length	0.010
RMSD bond angle	1.452
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.330	43.310	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.161	0.061	1.673
Number of reflections	21425
<I/σ(I)>	3.5
Completeness [%]	81.8	77.4	79.3
Redundancy	2.6	2.5	2.2
CC(1/2)	0.988	0.991	0.401

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM MES ph 6, 10% PEG 3350, 3% glycerol, 10 mM NaOAC, 10 mM DTT