7TJL

Crystal structure of de novo designed protein, SEWN0.1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	116.250, 31.000, 31.360
Unit cell angles	90.00, 93.07, 90.00

Refinement procedure

Resolution	31.310 - 1.870
R-factor	0.2127
Rwork	0.210
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	residues 6-40 of the rosetta design model
RMSD bond length	0.009
RMSD bond angle	1.012
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.920
High resolution limit [Å]	1.870	1.870
Rmerge	0.055
Rmeas	0.065
Number of reflections	9100	455
<I/σ(I)>	15.48
Completeness [%]	93.1	66.1
Redundancy	3.47	1.56
CC(1/2)	0.996	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 mM diammonium hydrogen citrate, 15% PEG3350