5QUA

Crystal Structure of swapped human Nck SH3.1 domain, 1.5A, C2221

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	2019-05-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.00005
Spacegroup name	C 2 2 21
Unit cell lengths	53.600, 85.190, 56.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.320 - 1.510
R-factor	0.2014
Rwork	0.200
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.723
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.320	35.320	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.026	0.017
Rmeas	0.029	0.019
Total number of observations	134090
Number of reflections	20939	274	1497
<I/σ(I)>	21.87	85.24	0.14
Completeness [%]	99.7	97.2	97.5
Redundancy	6.4	5.653	6.505
CC(1/2)	1.000	0.999

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 M ammonium sulfate