7JX4

Crystal Structure of N-Lysine Peptoid-modified Collagen Triple Helix

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.7500
Spacegroup name	C 1 2 1
Unit cell lengths	72.365, 24.756, 25.357
Unit cell angles	90.00, 98.72, 90.00

Refinement procedure

Resolution	13.620 - 0.950
R-factor	0.1407
Rwork	0.140
R-free	0.15790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v4f
RMSD bond length	0.017
RMSD bond angle	1.916
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.1)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	0.980
High resolution limit [Å]	0.950	2.050	0.950
Rmerge	0.096	0.045	1.147
Rmeas	0.098	0.046	1.205
Rpim	0.019	0.009	0.344
Total number of observations	580055
Number of reflections	24848	2686	1988
<I/σ(I)>	5.3
Completeness [%]	88.9	93.1	72.3
Redundancy	23.3	28.2	8.2
CC(1/2)		1.000	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	0.3 micor-l protein (NlysX-CMP7 [Ac-(GlyProHyp)3-GlyNlysHyp-(GlyProHyp)3]) in water at 5 mg/ml, mixed with 0.3 micro-l crystallization buffer containing 2.1 M DL-malic acid.