9Q8K

Synthetic bicyclic peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-27
Detector	DECTRIS MYTHEN2 X 1K
Wavelength(s)	0.97628
Spacegroup name	I 21 3
Unit cell lengths	82.720, 82.720, 82.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.360 - 1.670
R-factor	0.236
Rwork	0.235
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 PACIOREK)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.360	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.066	2.399
Rmeas	0.067	2.429
Rpim	0.011	0.380
Total number of observations	441916	33603
Number of reflections	11097	828
<I/σ(I)>	30.6	1.4
Completeness [%]	100.0
Redundancy	39.8	40.6
CC(1/2)	1.000	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		298	25 mM Hepes pH 7.5, 150 mM NaCl