5QU6

Crystal Structure of swapped human Nck SH3.1 domain, 1.8A, triclinic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-10
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	49.083, 92.053, 114.748
Unit cell angles	103.02, 91.63, 88.57

Refinement procedure

Resolution	53.083 - 1.816
R-factor	0.211
Rwork	0.208
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.008
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12rc1_2801)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.083	53.083	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.052	0.013	2.950
Rmeas	0.070	0.017	3.998
Total number of observations	337282
Number of reflections	170464	1939	12397
<I/σ(I)>	8.43	43.29	0.27
Completeness [%]	95.6	97.6	94.5
Redundancy	1.98	2.127	1.968
CC(1/2)	0.999	0.999	0.122

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Bis-Tris/HCl pH 6.5, 2% tacsimate pH 6.0, 20% PEG 3350