6Q41

Atomic resolution crystal structure of a BAA collagen heterotrimer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8000
Spacegroup name	P 1
Unit cell lengths	18.777, 38.656, 45.329
Unit cell angles	69.04, 79.58, 77.44

Refinement procedure

Resolution	42.060 - 1.030
R-factor	0.1452
Rwork	0.143
R-free	0.17710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v4f
RMSD bond length	0.014
RMSD bond angle	1.634
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]	42.060	1.050
High resolution limit [Å]	1.030	1.030
Rmerge	0.058	1.807
Number of reflections	52665	1863
<I/σ(I)>	8.4	0.6
Completeness [%]	92.2	60.5
Redundancy	3.3	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.2	293.15	50% Ethylene glycol, 0.1M Tris-HCl, 0.2 M MgCl2, pH 8.5