6Y14

Bicyclic peptide bp65 crystallized as racemic mixture at 0.9 Angstrom resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-20
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.8
Spacegroup name	P -1
Unit cell lengths	16.482, 26.209, 29.909
Unit cell angles	111.28, 92.26, 101.96

Refinement procedure

Resolution	27.700 - 0.900
R-factor	0.1913
Rwork	0.126
Structure solution method	AB INITIO PHASING
Starting model (for MR)	NONE
RMSD bond length	0.006
RMSD bond angle	0.822
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.700	0.920
High resolution limit [Å]	0.900	0.900
Rmerge	0.165	0.247
Rmeas	0.233	0.349
Rpim	0.165	0.247
Number of reflections	29455	1448
<I/σ(I)>	4.5	2.2
Completeness [%]	87.7	84.73
Redundancy	1.76	1.76
CC(1/2)	0.925	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	0.1 M Sodium citrate tribasic dihydrate pH 5.6, 35% v/v tert-Butanol