6Y13

Bicyclic stapled peptide bp70 at 1.1 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)	0.8000
Spacegroup name	P 3 2 1
Unit cell lengths	26.856, 26.856, 26.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.160 - 1.112
Rwork	0.126
R-free	0.12780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	XXXX
RMSD bond length	0.021
RMSD bond angle	0.049
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.16)
Refinement software	SHELX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.160	1.117
High resolution limit [Å]	1.112	1.112
Rmerge	0.354
Rmeas	0.367	1.240
Rpim	0.096
Number of reflections	7887	897
<I/σ(I)>	2.67	0.79
Completeness [%]	94.7	67.2
Redundancy	6.2	3.4
CC(1/2)	0.977	0.163

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	1.6 M AMMONIUM SULFATE, 0.1 M MES MONOHYDRATE PH 6.5, 10% V/V 1,4-DIOXANE, 2% V/V GLYCEROL