6YXK

Crystal structure of ACPA 3F3 in complex with cit-vimentin 59-74

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	53.379, 82.094, 135.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.280 - 2.000
Rwork	0.210
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5OCX(early model)
RMSD bond length	0.018
RMSD bond angle	2.259
Data reduction software	XDS (0.7.4)
Data scaling software	XDS
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.334	52.280	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.122	0.058	0.936
Rmeas	0.140	0.066	1.069
Rpim	0.067	0.032	0.511
Number of reflections	40933	542	3018
<I/σ(I)>	9.9
Completeness [%]	99.5
Redundancy	8	6.9	8.2
CC(1/2)	0.996	0.996	0.676

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20mM Tris pH 7.5, 20mM NaCl, 0.2M ammonium chloride pH 6.3, (20%) w/v PEG 3350)