5QU1

Crystal Structure of the monomeric human Nck SH3.1 domain, triclinic, 1.08A

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	2018-05-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	P 1
Unit cell lengths	23.910, 28.370, 38.560
Unit cell angles	87.15, 86.49, 67.04

Refinement procedure

Resolution	38.470 - 1.080
R-factor	0.1611
Rwork	0.159
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.543
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.470	38.470	1.130
High resolution limit [Å]	1.100	4.910	1.100
Rmerge	0.076	0.037	1.022
Rmeas	0.103	0.050	1.406
Total number of observations	53364
Number of reflections	27558	380	434
<I/σ(I)>	5.42	17.91	0.61
Completeness [%]	72.3	90.7	15.3
Redundancy	1.94	1.903	1.79
CC(1/2)	0.996	0.993	0.354

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	5-20 mg/mL protein in 25mM HEPES\/NaOH pH7.8, 150mM NaCl mixed 60-70% with 40-30% reservoir consisting of 0.1M BIS-TRIS\/HCl pH6.5, 2M Ammonium sulfate