6M80

Collagen peptide containing aza-proline and aza-glycine

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	2017-03-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	27.538, 18.175, 48.834
Unit cell angles	90.00, 91.92, 90.00

Refinement procedure

Resolution	48.807 - 1.100
R-factor	0.1186
Rwork	0.117
R-free	0.14430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k86
RMSD bond length	0.025
RMSD bond angle	1.964
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX ((dev_3126: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.810	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.031	0.427
Rmeas	0.044	0.603
Rpim	0.031	0.427
Number of reflections	19847	1999
<I/σ(I)>	9.92	1.9
Completeness [%]	98.6	98.76
Redundancy	2	2
CC(1/2)	0.997	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	0.1 M Tris-HCl, 0.01 M Li2SO4 monohydrate, 30% (w/v) PEG4000