4ZNX

Crystal structure of the Fyn-SH3 domain in complex with the high affinity peptide APP12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	31.658, 76.664, 73.175
Unit cell angles	90.00, 94.74, 90.00

Refinement procedure

Resolution	19.858 - 2.100
R-factor	0.1817
Rwork	0.179
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ua6
RMSD bond length	0.010
RMSD bond angle	1.181
Data reduction software	autoPROC
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.860	19.860	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.092	0.112	0.636
Rpim	0.035	0.044	0.356
Total number of observations	153807	1798	5176
Number of reflections	20052
<I/σ(I)>	16.6	51.2	3
Completeness [%]	98.2	91.5	84.6
Redundancy	7.7	6.8	3.7
CC(1/2)	0.998	0.996	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	4 M sodium formate, 0.1 M Hepes