6W47

Peptoid-Containing Collagen Peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	31.679, 19.556, 37.528
Unit cell angles	90.00, 98.92, 90.00

Refinement procedure

Resolution	37.070 - 1.150
R-factor	0.187
Rwork	0.183
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3abn
RMSD bond length	0.011
RMSD bond angle	1.361
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18RC2_3794)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.070	1.191
High resolution limit [Å]	1.150	1.150
Rmerge	0.107	0.646
Rmeas	0.122	0.796
Rpim	0.072	0.530
Number of reflections	15857	1215
<I/σ(I)>	9.4	2.8
Completeness [%]	95.8	75.5
Redundancy	4.6	3.1
CC(1/2)	0.995	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	Crystallization: 0.2 M Potassium formate, 20% PEG 3350 Cryoprotectant: 20% Glycercol