6Q3P

Atomic resolution crystal structure of an AAB collagen heterotrimer

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	2017-01-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.7000
Spacegroup name	P 1
Unit cell lengths	19.736, 28.076, 48.384
Unit cell angles	86.36, 86.68, 77.21

Refinement procedure

Resolution	27.340 - 1.030
R-factor	0.1447
Rwork	0.143
R-free	0.17380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	idealized 16 amino acid triple helix
RMSD bond length	0.015
RMSD bond angle	1.604
Data reduction software	XDS (20161205)
Data scaling software	Aimless (0.5.32, CCP4)
Phasing software	PHASER (2.7.17, CCP4)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.342	1.050
High resolution limit [Å]	1.030	1.030
Rmerge	0.041	0.399
Number of reflections	47206	2336
<I/σ(I)>	7.2	1.5
Completeness [%]	94.5	92.5
Redundancy	1.9	1.7
CC(1/2)		0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	19% PEG monomethyl ether 2K, 0.1M Tris-HCl, pH 8.6