8BI9

Structure of a cyclic beta-hairpin peptide derived from neuronal nitric oxide synthase (T112W/T116E variant)

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	2019-11-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	42.739, 29.872, 58.940
Unit cell angles	90.00, 108.59, 90.00

Refinement procedure

Resolution	24.040 - 1.440
R-factor	0.153394317432
Rwork	0.152
R-free	0.18341
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qav
RMSD bond length	0.005
RMSD bond angle	0.862
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]	27.930	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.030	0.077
Number of reflections	11979	1176
<I/σ(I)>	26.2	10.8
Completeness [%]	93.2	62.8
Redundancy	3.6	3.1
CC(1/2)	0.999	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	16% (v/v) tert-butanol, 0.1 M sodium citrate pH 3.9