8BI8

Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	46.196, 46.196, 51.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.670 - 1.590
R-factor	0.211253425464
Rwork	0.209
R-free	0.23653
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qav
RMSD bond length	0.005
RMSD bond angle	1.004
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.200	1.620
High resolution limit [Å]	1.590	1.590
Rmerge	0.049	0.290
Number of reflections	7791	341
<I/σ(I)>	44.2	10
Completeness [%]	98.3	90.7
Redundancy	25.5
CC(1/2)	0.999	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	25% (w/v) PEG3350, 0.1 M bis-tris, pH 5.5