9PUG

Crystal Structure of N-nitrobenzyl Peptoid-modified Collagen Triple Helix (GPX)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	23.942, 13.752, 64.106
Unit cell angles	90.00, 99.25, 90.00

Refinement procedure

Resolution	31.636 - 1.298
R-factor	0.2193
Rwork	0.216
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	collagen peptide
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.640	31.640	1.320
High resolution limit [Å]	1.298	7.110	1.300
Rmerge	0.209	0.108	2.485
Rmeas	0.213	0.110	2.542
Rpim	0.042	0.022	0.523
Total number of observations		1729	10523
Number of reflections	10264	80	473
<I/σ(I)>	11.5	28.4	1.5
Completeness [%]	96.1	98.2	89.5
Redundancy	25.3	21.6	22.2
CC(1/2)	0.998	0.999	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	protein at 10 mg/ml in water mixed 50:50 with 30% (w/v) PEG 8000, 200 mM Ammonium sulfate